Octane

  • GreenMolBD CID : 19
  • Molecular Formula : C8H18
  • Molecular Weight : 114.232
  • Exact Molecular Mass : 114.141
  • IUPAC Name : octane
  • InChI : InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
  • InChI Key : TVMXDCGIABBOFY-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCC
  • Isomeric SMILES : CCCCCCCC
  • 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
3.3668 0 0 0 8 5 0 0 3.905 209.329 166.48 0.545704

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-72.652498 0 -4.097 -11.43943 3.2451 7.342

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 Non-Toxic 3.10584 76671.4 0.68602 Severe Weak None Degradable 0.00346228 1.48651

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
octane
n-octane
111-65-9
Oktan
Oktanen
Ottani
Oktanen [Dutch]
Heptane, methyl-
Oktan [Polish]
Ottani [Italian]
Octane, all isomers
n-Oktan
HSDB 108
NSC 9822
EINECS 203-892-1
AI3-28789
CHEBI:17590
CH3-[CH2]6-CH3
TVMXDCGIABBOFY-UHFFFAOYSA-N
MFCD00009556
Normal octane
UNII-X1RV0B2FJV
octan
octyl group
octan-3-yl
n-OCTANE, REAG
DSSTox_CID_6882
X1RV0B2FJV
ACMC-2099aa
bmse000480
Octane, analytical standard
AC1Q2VV5
DSSTox_RID_78237
DSSTox_GSID_26882
WLN: 8H
KSC180A3D
Octane, anhydrous, >=99%
Octane, reagent grade, 98%
n-C8H18
n-Octane, 98% 100ml
Octane, p.a., 99.0%
CHEMBL134886
DTXSID0026882
CTK0I0031
NSC9822
MolPort-001-783-723
LTBB002318
AC1L1924
NSC-9822
ZINC1529191
Tox21_202452
ANW-16304
c0044
LMFA11000002
AKOS015904009
ZINC112927690
MCULE-3248084959
RP19167
RTR-002289
TRA0072181
NCGC00249228-01
NCGC00260001-01
50985-84-7
AN-43081
CAS-111-65-9
LP019024
LP067606
LP068562
LS-97843
SC-78848
TR-002289
FT-0696530
O0022
O0118
O0151
Octane, puriss. p.a., >=99.0% (GC)
S0280
KS-00000123
4067-EP1441224A2
4067-EP2269986A1
4067-EP2270113A1
4067-EP2272537A2
4067-EP2272935A1
4067-EP2274983A1
4067-EP2275398A1
4067-EP2277871A1
4067-EP2277878A1
4067-EP2280005A1
4067-EP2281821A1
4067-EP2284171A1
4067-EP2289509A2
4067-EP2289879A1
4067-EP2289884A1
4067-EP2289965A1
4067-EP2292576A2
4067-EP2292606A1
4067-EP2298775A1
4067-EP2298778A1
4067-EP2298828A1
4067-EP2301918A1
4067-EP2305642A2
4067-EP2305658A1
4067-EP2308873A1
4067-EP2311804A2
4067-EP2314558A1
4067-EP2371795A1
4067-EP2374780A1
4067-EP2374781A1
4067-EP2380568A1
4067-EP2380869A1
4067-EP2380870A1
C01387
15416-EP2275407A1
15416-EP2275469A1
15416-EP2287940A1
15416-EP2289965A1
15416-EP2298828A1
15416-EP2301983A1
15416-EP2305683A1
15416-EP2305825A1
15416-EP2308926A1
15416-EP2309564A1
15416-EP2309584A1
15416-EP2311821A1
15416-EP2311839A1
15416-EP2314577A1
15416-EP2314589A1
15416-EP2316837A1
143914-EP2287165A2
143914-EP2287166A2
143914-EP2292592A1
143914-EP2292620A2
J-002613
I14-17863
I14-91421
F0001-0244
EEE64B73-0375-4303-AFD5-0795361807FF
InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H
Octane, electronic grade, >=99.999% metals basis, >=99% (CP)
31372-91-5
EC 203-892-1
113715-33-6

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Octane
Abelmoschus esculentus (L.) Moench Pod 3
Ageratum conyzoides L Aerial 17
Colocasia esculenta Linn. Cormel 1 , 5
Olea europea Leaf 2

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
57 estrogen receptor 1 ESR1 Homo sapiens 0.2173 743075
25 estrogen related receptor alpha ESRRA Homo sapiens 76.4113 1224841
29 nuclear factor kappa B subunit 1 NFKB1 Homo sapiens 21.728 1159509
47 thyroid hormone receptor beta Thrb Rattus norvegicus 8.9089 743067
47 thyroid hormone receptor beta Thrb Rattus norvegicus 27.1118 743065

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
125330744ISpharmSource URLSource DetailI14-17863Source Record URL
144107161ISpharmSource URLSource DetailI14-91421Source Record URL
354315253iChemical Technology USA IncSource URLSource DetailEBD2203384Source Record URL
3603115271717 CheMall CorporationSource URLSource DetailBG07152815Source Record URL
3603115341717 CheMall CorporationSource URLSource DetailBG07152822Source Record URL
3603127001717 CheMall CorporationSource URLSource DetailBG07153988Source Record URL
318254169Chem-Space.com DatabaseSource URLSource DetailCSC000032386Source Record URL
253217331MculeSource URLSource DetailMCULE-3248084959Source Record URL
315340414Life ChemicalsSource URLSource DetailF0001-0244Source Record URL
252404562MolepediaSource URLSource DetailM90003828PSource Record URL
204363017TractusSource URLSource DetailRTR-002289Source Record URL
204936404TractusSource URLSource DetailTR-002289Source Record URL
252270843TractusSource URLSource DetailTRA0072181Source Record URL
330591188ZINCSource URLSource DetailZINC112927690Source Record URL
256201763ZINCSource URLSource DetailZINC1529191Source Record URL
346401758King ScientificSource URLSource DetailKS-00000123Source Record URL
163803397King ScientificSource URLSource DetailKSC180A3DSource Record URL
340510055LGC StandardsSource URLSource DetailDRE-C15711000Source Record URL
172680062Angene ChemicalSource URLSource DetailAGN-PC-008TJVSource Record URL
103843137AAA ChemistrySource URLSource DetailAR-1K8938Source Record URL
251876949labseekerSource URLSource DetailSC-78848Source Record URL
104294601ABI ChemSource URLSource DetailAC1L1924Source Record URL
117427093ABI ChemSource URLSource DetailAC1Q2VV5Source Record URL
160965631Chembase.cnSource URLSource Detail2178Source Record URL
7889545SMIDSource URLSource DetailOCTSource Record URL
57648395Sigma-AldrichSource URLSource Detail296988_SIALSource Record URL
329756072Sigma-AldrichSource URLSource Detail412236_SIGALDSource Record URL
24884258Sigma-AldrichSource URLSource Detail657042_ALDRICHSource Record URL
329765876Sigma-AldrichSource URLSource Detail74820_SIALSource Record URL
329765877Sigma-AldrichSource URLSource Detail74821_SIGALDSource Record URL
329827701Sigma-AldrichSource URLSource DetailV000678_VETECSource Record URL
87574039TCI (Tokyo Chemical Industry)Source URLSource DetailO0022Source Record URL
87574124TCI (Tokyo Chemical Industry)Source URLSource DetailO0118Source Record URL
87574155TCI (Tokyo Chemical Industry)Source URLSource DetailO0151Source Record URL
87575804TCI (Tokyo Chemical Industry)Source URLSource DetailS0280Source Record URL
312636185BiocoreSource URLSource DetailBIE137698Source Record URL
349996468Fisher ChemicalSource URLSource DetailO39801Source Record URL
318512355CambridgeChemSource URLSource DetailT14491Source Record URL
321906492AcadechemSource URLSource DetailACDS-017643Source Record URL
174550325WutechSource URLSource DetailRP19167Source Record URL
88826707MolPortSource URLSource DetailMolPort-001-783-723Source Record URL
348559740Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0077891Source Record URL
126687774ChemMolSource URLSource Detail49426424Source Record URL
254763617Boc SciencesSource URLSource Detail111-65-9Source Record URL
347760677Alfa ChemistrySource URLSource Detail111-65-9Source Record URL
152043428AKos Consulting & SolutionsSource URLSource DetailAKOS015904009Source Record URL
355192132MuseChemSource URLSource DetailR014662Source Record URL
329734506VladaChemSource URLSource DetailVL143638Source Record URL
346677166LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00162828Source Record URL
273220552Finetech Industry LimitedSource URLSource DetailFT-0696530Source Record URL
162475919ChemTikSource URLSource DetailCTK0I0031Source Record URL
3134118ChemExper Chemical DirectorySource URLSource DetailKAx@@IRjuUP@@Source Record URL
57320154NovoSeekSource URLSource Detail356Source Record URL
56370365MP BiomedicalsSource URLSource Detail216446Source Record URL
160783805AnwardSource URLSource DetailANW-16304Source Record URL
310278259Glentham Life Sciences Ltd.Source URLSource DetailGK5959Source Record URL
347738758Yuhao ChemicalSource URLSource DetailXJ0405Source Record URL
162284035AchemicaSource URLSource DetailACMC-2099aaSource Record URL
342432190Wubei-BiochemSource URLSource DetailWB056812SUSource Record URL
223654808AN PharmaTechSource URLSource DetailAN-43081Source Record URL
332857511BiosynthSource URLSource DetailJ-002613Source Record URL
316397151abcr GmbHSource URLSource DetailAB118327Source Record URL