Nonane

  • GreenMolBD CID : 1901
  • Molecular Formula : C9H20
  • Molecular Weight : 128.259
  • Exact Molecular Mass : 128.157
  • IUPAC Name : nonane
  • InChI : InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
  • InChI Key : BKIMMITUMNQMOS-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCCCCC
  • Isomeric SMILES : CCCCCCCCC
  • 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
3.7569 0 0 0 9 6 0 0 4.3667 233.759 183.712 0.548681

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-81.253085 0 -4.117 -11.44096 3.20766 7.324

4. Compound Reactivity

DLP nRFG nLMR
10 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 3.79683 72188.5 0.730459 Severe None None Degradable 0.00174109 1.03568

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
NONANE
n-Nonane
111-84-2
Shellsol 140
Nonyl hydride
nonan
Heptane, ethyl-
CCRIS 6081
HSDB 107
EINECS 203-913-4
NSC 72430
CHEBI:32892
BKIMMITUMNQMOS-UHFFFAOYSA-N
MFCD00009574
DSSTox_CID_5796
Nonane, analytical standard
DSSTox_RID_77926
DSSTox_GSID_25796
MFCD02099450
CAS-111-84-2
UNII-T9W3VH6G10
nonyl group
OyEEIe
66039-00-7
DD9
Nonane, 99%
AC1L1QCW
AC1Q2VWN
ACMC-2099ay
NONANE MFC9 H20
KSC181E3H
Nonane, anhydrous, >=99%
n-C9H20
n-Nonane, 99% 100ml
CHEMBL335900
T9W3VH6G10
Jsp000889
DTXSID9025796
CTK0I1233
Nonane, ReagentPlus(R), 99%
CH3-[CH2]7-CH3
MolPort-003-929-477
LTBB002319
KS-00000YV3
NSC72430
ZINC1698517
Tox21_201479
Tox21_303148
ANW-16328
LMFA11000579
LS-541
NSC-72430
AKOS015904046
n-Nonane 10 microg/mL in Cyclohexane
MCULE-1865327912
RTR-002319
TRA0006056
UN 1920
NCGC00091787-01
NCGC00091787-02
NCGC00257029-01
NCGC00259030-01
LP004031
LP067689
SC-96410
DB-041010
TR-002319
FT-0631631
N0286
S0281
Fluorochemical surfactant, anionic / non-ionic
15417-EP2275407A1
15417-EP2275469A1
15417-EP2287940A1
15417-EP2289965A1
15417-EP2298828A1
15417-EP2301983A1
15417-EP2305683A1
15417-EP2308926A1
15417-EP2309564A1
15417-EP2311839A1
15417-EP2314589A1
15417-EP2316837A1
72705-EP2269986A1
72705-EP2277871A1
72705-EP2289509A2
72705-EP2292576A2
72705-EP2308492A1
72705-EP2371811A2
72705-EP2380568A1
178017-EP2277868A1
178017-EP2277869A1
178017-EP2277870A1
A802420
Fluorochemical surfactant, Zwitterionic / non-ionic
W-108667
C8F3CAB9-DAF5-4085-84EB-07C0AB04D3A1
I14-17869
InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H
n-Nonane (C9) Solution, 1000 mg/L, 1 ml (RM, ISO GUIDE 34)
61193-19-9
144637-82-1

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Nonane
Coriandrum sativum Linn. Leaf 6 , 8 , 23
Ichnocarpus frutescens 9
Rosa damascena 11

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
68 activating transcription factor 6 ATF6 Homo sapiens 1.2635 1159516
24 aryl hydrocarbon receptor AHR Homo sapiens 68.5896 743085
26 GLI family zinc finger 3 GLI3 Homo sapiens 0.2434 1259369
26 GLI family zinc finger 3 GLI3 Homo sapiens 2.64616 1259392
89 nuclear receptor subfamily 1 group H member 4 NR1H4 Homo sapiens 10.9622 743220
72 peroxisome proliferator activated receptor gamma PPARG Homo sapiens 63.3229 743094
51 retinoic acid receptor alpha RARA Homo sapiens 70.4072 1159552
54 retinoid X receptor alpha RXRA Homo sapiens 44.8292 1159527
32 thyroid stimulating hormone receptor TSHR Homo sapiens 3.1623 926
32 thyroid stimulating hormone receptor TSHR Homo sapiens 3.1623 938

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
312598240Oakwood ProductsSource URLSource Detail098885Source Record URL
3603255451717 CheMall CorporationSource URLSource DetailBG07166833Source Record URL
3603274001717 CheMall CorporationSource URLSource DetailBG07168688Source Record URL
255382058BiosynthSource URLSource DetailW-108667Source Record URL
329734493VladaChemSource URLSource DetailVL143625Source Record URL
253217332MculeSource URLSource DetailMCULE-1865327912Source Record URL
340510010LGC StandardsSource URLSource DetailDRE-C15623000Source Record URL
340511684LGC StandardsSource URLSource DetailDRE-GA09010086MESource Record URL
340512360LGC StandardsSource URLSource DetailDRE-L15623000CYSource Record URL
312636311BiocoreSource URLSource DetailBIE138504Source Record URL
162284048AchemicaSource URLSource DetailACMC-2099aySource Record URL
249505131ChemhereSource URLSource DetailPubCH14025Source Record URL
57648392Sigma-AldrichSource URLSource Detail296821_SIALSource Record URL
24867964Sigma-AldrichSource URLSource Detail442694_SUPELCOSource Record URL
329765577Sigma-AldrichSource URLSource Detail74250_SIALSource Record URL
329818422Sigma-AldrichSource URLSource DetailN29406_SIGALDSource Record URL
329828789Sigma-AldrichSource URLSource DetailV001779_VETECSource Record URL
104317021ABI ChemSource URLSource DetailAC1L1QCWSource Record URL
117427147ABI ChemSource URLSource DetailAC1Q2VWNSource Record URL
310278134Glentham Life Sciences Ltd.Source URLSource DetailGK3197Source Record URL
256258709ZINCSource URLSource DetailZINC1698517Source Record URL
56370315MP BiomedicalsSource URLSource Detail205549Source Record URL
103842114AAA ChemistrySource URLSource DetailAR-1K7915Source Record URL
131294594Amadis ChemicalSource URLSource DetailA802420Source Record URL
347738778Yuhao ChemicalSource URLSource DetailXJ0421Source Record URL
342432421Wubei-BiochemSource URLSource DetailWB056760SUSource Record URL
202556766Debye Scientific Co., LtdSource URLSource DetailDB-041010Source Record URL
341110295Boc SciencesSource URLSource Detail111-84-2Source Record URL
348560604Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0078755Source Record URL
204363035TractusSource URLSource DetailRTR-002319Source Record URL
204936418TractusSource URLSource DetailTR-002319Source Record URL
252270811TractusSource URLSource DetailTRA0006056Source Record URL
252376602AHH Chemical co.,ltdSource URLSource DetailMT-20243Source Record URL
316397126abcr GmbHSource URLSource DetailAB118293Source Record URL
316546231abcr GmbHSource URLSource DetailAB359052Source Record URL
316547025abcr GmbHSource URLSource DetailAB359926Source Record URL
87573644TCI (Tokyo Chemical Industry)Source URLSource DetailN0286Source Record URL
87575805TCI (Tokyo Chemical Industry)Source URLSource DetailS0281Source Record URL
91692526MolPortSource URLSource DetailMolPort-003-929-477Source Record URL
162476941ChemTikSource URLSource DetailCTK0I1233Source Record URL
57324792NovoSeekSource URLSource Detail8141Source Record URL
162088812Chembase.cnSource URLSource Detail107944Source Record URL
346443337King ScientificSource URLSource DetailKS-00000YV3Source Record URL
163803476King ScientificSource URLSource DetailKSC181E3HSource Record URL
152043465AKos Consulting & SolutionsSource URLSource DetailAKOS015904046Source Record URL
277324613Alfa ChemistrySource URLSource Detail111-84-2Source Record URL
223105099Angene ChemicalSource URLSource DetailAGN-PC-00UNLVSource Record URL
160783829AnwardSource URLSource DetailANW-16328Source Record URL
125330750ISpharmSource URLSource DetailI14-17869Source Record URL
164815425Finetech Industry LimitedSource URLSource DetailFT-0631631Source Record URL
318263163Chem-Space.com DatabaseSource URLSource DetailCSC000043308Source Record URL
321908320AcadechemSource URLSource DetailACDS-021172Source Record URL
93617708Jamson Pharmachem TechnologySource URLSource DetailJsp000889Source Record URL
3134093ChemExper Chemical DirectorySource URLSource DetailHiD@@DiUVjj`@@Source Record URL
355188271MuseChemSource URLSource DetailM068146Source Record URL
355173966MuseChemSource URLSource DetailM104317Source Record URL
346677663LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00164304Source Record URL
318512363CambridgeChemSource URLSource DetailT14560Source Record URL
253655721labseekerSource URLSource DetailSC-96410Source Record URL