Heptane

  • GreenMolBD CID : 16
  • Molecular Formula : C7H16
  • Molecular Weight : 100.205
  • Exact Molecular Mass : 100.125
  • IUPAC Name : heptane
  • InChI : InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
  • InChI Key : IMNFDUFMRHMDMM-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCC
  • Isomeric SMILES : CCCCCCC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Acyclic alkane; Alkane; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.9767 0 0 0 7 4 0 0 3.4433 184.9 149.248 0.541941

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-64.051792 0 -4.074 -11.4396 3.29149 7.366

4. Compound Reactivity

DLP nRFG nLMR
11 0 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Toxic 3.08575 80197.1 0.542811 Severe Weak None Degradable 0.00678858 1.74063

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
HEPTANE
n-Heptane
142-82-5
Dipropylmethane
Heptan
Heptyl hydride
Dipropyl methane
Gettysolve-C
Skellysolve C
Heptanen
Eptani
Heptan [Polish]
Eptani [Italian]
Heptanen [Dutch]
Pentane, ethyl-
NSC 62784
HSDB 90
UNII-456148SDMJ
EINECS 205-563-8
UN1206
AI3-28784
n-Heptan
CHEBI:43098
IMNFDUFMRHMDMM-UHFFFAOYSA-N
MFCD00009544
HP6
Heptane (n-Heptane)
Heptanes
heptan-e
2ygu
heptan-3-yl
Heptane, for HPLC
Heptane 96%
n-Heptane, anhydrous
99% n-Heptane
Heptane (GC grade)
n-Heptane HPLC grade
ACMC-1CCAB
n-Heptane Reagent Grade
n-Heptane, HPLC grade
Heptane, 99.5%
Heptane, technical grade
AC1L1RWV
DSSTox_CID_4127
Ligroine, Heptane 100%
Heptane, anhydrous, 99%
UN 1206 (Related)
Exxsol heptane (Salt/Mix)
Heptane, p.a., 95%
Heptane, Laboratory Reagent
Heptane, analytical standard
DSSTox_RID_77301
DSSTox_GSID_24127
Heptane, AR, >=99%
Heptane, LR, >=99%
Heptane-1,1,1-triylradical
WLN: 7H
KSC177G3T
Heptane, ASTM, 99.8%
n-C7H16
Heptane, p.a., 95.0%
n-Heptane, Environmental Grade
CHEMBL134658
DTXSID6024127
Heptane, for HPLC, >=96%
Heptane, for HPLC, >=99%
CTK0H7339
KS-00000VCU
Heptane, HPLC grade, >=99%
Heptane, ReagentPlus(R), 99%
MolPort-001-783-726
456148SDMJ
Heptane, purification grade, 99%
LTBB002317
Heptane, >=99% (capillary GC)
Heptane, biotech. grade, >=99%
Heptane, for HPLC, >=99.5%
n-Heptane, Spectrophotometric Grade
NSC62784
ZINC1691363
Tox21_201213
7811AF
Heptane, puriss., >=99% (GC)
LMFA11000575
NSC-62784
AKOS009158011
Heptane, p.a., 88.0-92.0%
Heptane, UV HPLC spectroscopic, 95%
MCULE-5817084747
RL01771
RTR-005469
Heptane, SAJ first grade, >=98.0%
Heptane, spectrophotometric grade, 99%
Heptane, SAJ special grade, >=99.0%
Heptanes [UN1206] [Flammable liquid]
NCGC00248959-01
NCGC00258765-01
AN-23243
CAS-142-82-5
CJ-28194
Heptane, UV HPLC spectroscopic, 99.5%
Heptanes [UN1206] [Flammable liquid]
KB-52381
LP074083
LP074084
LP080331
LS-74295
SC-27097
TR-005469
935-EP2269651A2
935-EP2269977A2
935-EP2269986A1
935-EP2269989A1
935-EP2270000A1
935-EP2270011A1
935-EP2272537A2
935-EP2272822A1
935-EP2272826A1
935-EP2272830A1
935-EP2272837A1
935-EP2272841A1
935-EP2272972A1
935-EP2272973A1
935-EP2274983A1
935-EP2275401A1
935-EP2275403A1
935-EP2275410A1
935-EP2275411A2
935-EP2277861A1
935-EP2277872A1
935-EP2277878A1
935-EP2277898A2
935-EP2279741A2
935-EP2279751A2
935-EP2280000A1
935-EP2280001A1
935-EP2280005A1
935-EP2280006A1
935-EP2280012A2
935-EP2280013A1
935-EP2280014A2
935-EP2281559A1
935-EP2281813A1
935-EP2281821A1
935-EP2281822A1
935-EP2283811A1
935-EP2284148A1
935-EP2286811A1
935-EP2287141A1
935-EP2287152A2
935-EP2287153A1
935-EP2287154A1
935-EP2287168A2
935-EP2289509A2
935-EP2289879A1
935-EP2289884A1
935-EP2289890A1
935-EP2289965A1
935-EP2292233A2
935-EP2292576A2
935-EP2292592A1
935-EP2292607A2
935-EP2292609A1
935-EP2292612A2
935-EP2292622A1
935-EP2292628A2
935-EP2295401A2
935-EP2295409A1
935-EP2295410A1
935-EP2295411A1
935-EP2295417A1
935-EP2295418A1
935-EP2295423A1
935-EP2295429A1
935-EP2295437A1
935-EP2295439A1
935-EP2298742A1
935-EP2298743A1
935-EP2298751A2
935-EP2298755A1
935-EP2298766A1
935-EP2298767A1
935-EP2298775A1
935-EP2298828A1
935-EP2299326A1
935-EP2301544A1
935-EP2301918A1
935-EP2301923A1
935-EP2301924A1
935-EP2301931A1
935-EP2301933A1
935-EP2301939A1
935-EP2302015A1
935-EP2305625A1
935-EP2305627A1
935-EP2305642A2
935-EP2305647A1
935-EP2305649A1
935-EP2305655A2
935-EP2305658A1
935-EP2305666A1
935-EP2305667A2
935-EP2305668A1
935-EP2305672A1
935-EP2305675A1
935-EP2305676A1
935-EP2305685A1
935-EP2305686A1
935-EP2305687A1
935-EP2305695A2
935-EP2305696A2
935-EP2305697A2
935-EP2305698A2
935-EP2305808A1
935-EP2305825A1
935-EP2308471A1
935-EP2308479A2
935-EP2308848A1
935-EP2308851A1
935-EP2308857A1
935-EP2308867A2
935-EP2308870A2
935-EP2308872A1
935-EP2308926A1
935-EP2311802A1
935-EP2311803A1
935-EP2311814A1
935-EP2311820A1
935-EP2311821A1
935-EP2311823A1
935-EP2311824A1
935-EP2311827A1
935-EP2311829A1
935-EP2311830A1
935-EP2314295A1
935-EP2314576A1
935-EP2314591A1
935-EP2314593A1
935-EP2316824A1
935-EP2316829A1
935-EP2316832A1
935-EP2316833A1
935-EP2316836A1
935-EP2371795A1
935-EP2371797A1
935-EP2371798A1
935-EP2371800A1
935-EP2371804A1
935-EP2374454A1
935-EP2374783A1
935-EP2377841A1
935-EP2377847A1
935-EP2380568A1
935-EP2380874A2
FT-0659788
Heptane, puriss. p.a., >=99.5% (GC)
Q0037
Q0041
S0279
n-Heptane, Environmental, 96.0% min. 1L
5105-EP2269989A1
5105-EP2272829A2
5105-EP2272837A1
5105-EP2272841A1
5105-EP2275407A1
5105-EP2275411A2
5105-EP2275419A2
5105-EP2275469A1
5105-EP2277878A1
5105-EP2280001A1
5105-EP2280014A2
5105-EP2281559A1
5105-EP2287154A1
5105-EP2287168A2
5105-EP2287940A1
5105-EP2289509A2
5105-EP2289897A1
5105-EP2289965A1
5105-EP2292628A2
5105-EP2295401A2
5105-EP2295429A1
5105-EP2298745A1
5105-EP2298755A1
5105-EP2298828A1
5105-EP2301983A1
5105-EP2305683A1
5105-EP2305825A1
5105-EP2308861A1
5105-EP2308926A1
5105-EP2309564A1
5105-EP2311801A1
5105-EP2311802A1
5105-EP2311803A1
5105-EP2311820A1
5105-EP2311821A1
5105-EP2311823A1
5105-EP2311830A1
5105-EP2311839A1
5105-EP2314576A1
5105-EP2314577A1
5105-EP2314589A1
5105-EP2316837A1
5105-EP2371814A1
5105-EP2371831A1
5105-EP2380874A2
19042-EP2272846A1
19042-EP2275403A1
19042-EP2275408A1
19042-EP2275422A1
19042-EP2277868A1
19042-EP2277869A1
19042-EP2277870A1
19042-EP2292608A1
19042-EP2305808A1
19042-EP2308851A1
19042-EP2308852A1
19042-EP2308866A1
19042-EP2314576A1
19042-EP2314580A1
25659-EP2292616A1
25659-EP2314580A1
300108X
A807968
Heptane, for preparative HPLC, >=99.7% (GC)
Heptane, B&J Brand (product of Burdick & Jackson)
Heptane, UV HPLC spectroscopic, mixture of isomers
I14-2704
J-007700
n-Heptane HPLC, UV-IR min. 99%, isocratic grade
F1908-0180
B7F4D751-FB0E-4F48-9829-D952CEC36530
Heptane, pharmaceutical secondary standard
traceable to USP
Heptane, HPLC Plus, for HPLC, GC, and residue analysis, 99%
Heptane, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H
Heptane, PRA grade, 96% n-isomer basis, >=99.9% C7 isomers basis
Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
Heptane Fraction, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
Heptane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
44607-13-8
8031-33-2
EC 205-563-8
Certified Reference Material
20909-07-3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Heptane
Abelmoschus esculentus (L.) Moench Pod 3
Cocos nucifera L. Fiber 2
Olea europea 6

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
56 androgen receptor AR Homo sapiens 1.3045 743040
56 androgen receptor AR Homo sapiens 1.55045 1259247
56 androgen receptor AR Homo sapiens 3.6767 1259243
56 androgen receptor AR Homo sapiens 7.4035 743036
56 androgen receptor AR Homo sapiens 7.4035 743053
56 androgen receptor AR Homo sapiens 29.205 1259381
57 estrogen receptor 1 ESR1 Homo sapiens 58.2717 743079
25 estrogen related receptor alpha ESRRA Homo sapiens 2.6029 1224848
25 estrogen related receptor alpha ESRRA Homo sapiens 2.6029 1224849
58 heat shock protein family B (small) member 1 HSPB1 Homo sapiens 26.2686 743210
51 retinoic acid receptor alpha RARA Homo sapiens 51.9347 1159555
51 retinoic acid receptor alpha RARA Homo sapiens 82.3109 1159552

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
329749985Sigma-AldrichSource URLSource Detail13-0360_SAJSource Record URL
329749986Sigma-AldrichSource URLSource Detail13-0370_SAJSource Record URL
329749987Sigma-AldrichSource URLSource Detail13-0381_SAJSource Record URL
329749988Sigma-AldrichSource URLSource Detail1304209_USPSource Record URL
57647366Sigma-AldrichSource URLSource Detail154873_SIALSource Record URL
329750964Sigma-AldrichSource URLSource Detail15677_SIGALDSource Record URL
57648092Sigma-AldrichSource URLSource Detail246654_SIALSource Record URL
329752946Sigma-AldrichSource URLSource Detail270512_ALDRICHSource Record URL
329753948Sigma-AldrichSource URLSource Detail32004_SIGALDSource Record URL
329754124Sigma-AldrichSource URLSource Detail32287_SIGALDSource Record URL
329754184Sigma-AldrichSource URLSource Detail324043_ALDRICHSource Record URL
329755080Sigma-AldrichSource URLSource Detail34873_SIGALDSource Record URL
57651198Sigma-AldrichSource URLSource Detail494526_SIALSource Record URL
329757735Sigma-AldrichSource URLSource Detail51730_SIALSource Record URL
329757736Sigma-AldrichSource URLSource Detail51733_SIALSource Record URL
329757737Sigma-AldrichSource URLSource Detail51743_SIALSource Record URL
57651341Sigma-AldrichSource URLSource Detail51745_SIALSource Record URL
329758614Sigma-AldrichSource URLSource Detail592579_SIGALDSource Record URL
329759975Sigma-AldrichSource URLSource Detail644455_ALDRICHSource Record URL
329760027Sigma-AldrichSource URLSource Detail650536_SIGALDSource Record URL
57652828Sigma-AldrichSource URLSource Detail80123_SIALSource Record URL
329770257Sigma-AldrichSource URLSource Detail93641_SIGALDSource Record URL
329815183Sigma-AldrichSource URLSource DetailH2198_SIGALDSource Record URL
329815267Sigma-AldrichSource URLSource DetailH9629_SIGMASource Record URL
329823463Sigma-AldrichSource URLSource DetailPHR1554_SIALSource Record URL
329828408Sigma-AldrichSource URLSource DetailV000998_VETECSource Record URL
329828569Sigma-AldrichSource URLSource DetailV001323_VETECSource Record URL
329828583Sigma-AldrichSource URLSource DetailV001349_VETECSource Record URL
329828655Sigma-AldrichSource URLSource DetailV001483_VETECSource Record URL
329828338Sigma-AldrichSource URLSource DetailV002017_VETECSource Record URL
329828342Sigma-AldrichSource URLSource DetailV002023_VETECSource Record URL
329828351Sigma-AldrichSource URLSource DetailV002040_VETECSource Record URL
329828916Sigma-AldrichSource URLSource DetailV003663_VETECSource Record URL
329828995Sigma-AldrichSource URLSource DetailV0T0074_VETECSource Record URL
329829265Sigma-AldrichSource URLSource DetailV800267_VETECSource Record URL
329829270Sigma-AldrichSource URLSource DetailV800274_VETECSource Record URL
329829271Sigma-AldrichSource URLSource DetailV800275_VETECSource Record URL
321908388AcadechemSource URLSource DetailACDS-021240Source Record URL
204363632TractusSource URLSource DetailRTR-005469Source Record URL
204937030TractusSource URLSource DetailTR-005469Source Record URL
87570484TCI (Tokyo Chemical Industry)Source URLSource DetailH0027Source Record URL
87570536TCI (Tokyo Chemical Industry)Source URLSource DetailH0088Source Record URL
87570884TCI (Tokyo Chemical Industry)Source URLSource DetailH0491Source Record URL
87575565TCI (Tokyo Chemical Industry)Source URLSource DetailQ0037Source Record URL
87575803TCI (Tokyo Chemical Industry)Source URLSource DetailS0279Source Record URL
3133375ChemExper Chemical DirectorySource URLSource DetailsNp@DiUjj@@Source Record URL
316401051abcr GmbHSource URLSource DetailAB126057Source Record URL
329848163abcr GmbHSource URLSource DetailAB171964Source Record URL
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316442611abcr GmbHSource URLSource DetailAB209572Source Record URL
318512828CambridgeChemSource URLSource DetailT23572Source Record URL
349997436Fisher ChemicalSource URLSource DetailH2020Source Record URL
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349997441Fisher ChemicalSource URLSource DetailH350RS19Source Record URL
349997442Fisher ChemicalSource URLSource DetailH350RS200Source Record URL
349997443Fisher ChemicalSource URLSource DetailH350SK1Source Record URL
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349997445Fisher ChemicalSource URLSource DetailH3601Source Record URL
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349997447Fisher ChemicalSource URLSource DetailO30081Source Record URL
349997448Fisher ChemicalSource URLSource DetailO30084Source Record URL
349997449Fisher ChemicalSource URLSource DetailO3008FB115Source Record URL
349997450Fisher ChemicalSource URLSource DetailO3008FB19Source Record URL
349997451Fisher ChemicalSource URLSource DetailO3008FB200Source Record URL
349997452Fisher ChemicalSource URLSource DetailO3008FB50Source Record URL
349997453Fisher ChemicalSource URLSource DetailO3008RB200Source Record URL
349997454Fisher ChemicalSource URLSource DetailO3008RS19Source Record URL
349997455Fisher ChemicalSource URLSource DetailO3008RS200Source Record URL
349997456Fisher ChemicalSource URLSource DetailO3008RS50Source Record URL
349997457Fisher ChemicalSource URLSource DetailO3008SS115Source Record URL
349997458Fisher ChemicalSource URLSource DetailO3008SS200Source Record URL
349997459Fisher ChemicalSource URLSource DetailO3008SS28Source Record URL
349997460Fisher ChemicalSource URLSource DetailO3008SS50Source Record URL
349997461Fisher ChemicalSource URLSource DetailO33874Source Record URL
145469274AKos Consulting & SolutionsSource URLSource DetailAKOS009158011Source Record URL
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104319036ABI ChemSource URLSource DetailAC1L1RWVSource Record URL
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162278725AchemicaSource URLSource DetailACMC-1CCABSource Record URL
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316965832ParchemSource URLSource Detail26227Source Record URL
254766522Boc SciencesSource URLSource Detail142-82-5Source Record URL
253653376labseekerSource URLSource DetailSC-27097Source Record URL
88826710MolPortSource URLSource DetailMolPort-001-783-726Source Record URL
312308389NORRIS PHARMSource URLSource DetailTH-MA06637Source Record URL
163306106ChemTikSource URLSource DetailCTK0H7339Source Record URL
85086595MP BiomedicalsSource URLSource Detail157323Source Record URL
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85086599MP BiomedicalsSource URLSource Detail300110Source Record URL
348758030Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0276181Source Record URL
256255543ZINCSource URLSource DetailZINC1691363Source Record URL
310274529Glentham Life Sciences Ltd.Source URLSource DetailGK7040Source Record URL
315350151Life ChemicalsSource URLSource DetailF1908-0180Source Record URL
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3603034581717 CheMall CorporationSource URLSource DetailBG07144746Source Record URL
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87245013ISpharmSource URLSource DetailI14-2704Source Record URL
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319545354Oakwood ProductsSource URLSource Detail099896Source Record URL
346437922King ScientificSource URLSource DetailKS-00000VCUSource Record URL
163803113King ScientificSource URLSource DetailKSC177G3TSource Record URL
174527495WutechSource URLSource DetailRL01771Source Record URL
8142705SMIDSource URLSource DetailHP6Source Record URL
355187438MuseChemSource URLSource DetailR044332Source Record URL
223513548A&J Pharmtech CO., LTD.Source URLSource DetailCJ-28194Source Record URL
332862576BiosynthSource URLSource DetailJ-007700Source Record URL
346677139LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00162758Source Record URL
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354319597iChemical Technology USA IncSource URLSource DetailEBD2199274Source Record URL
223132287Angene ChemicalSource URLSource DetailAGN-PC-00UNW2Source Record URL
336450860Chem-Space.com DatabaseSource URLSource DetailCSC011218662Source Record URL
329733624VladaChemSource URLSource DetailVL142579Source Record URL
342431967Wubei-BiochemSource URLSource DetailWB048003SUSource Record URL
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162155850Nanjing KaimuboSource URLSource DetailKB-52381Source Record URL
252504247AK Scientific, Inc. (AKSCI)Source URLSource Detail7811AFSource Record URL
126677382ChemMolSource URLSource Detail49416031Source Record URL
340509377LGC StandardsSource URLSource DetailDRE-C14126000Source Record URL
252828014MculeSource URLSource DetailMCULE-5817084747Source Record URL