Pentane

  • GreenMolBD CID : 3
  • Molecular Formula : C5H12
  • Molecular Weight : 72.151
  • Exact Molecular Mass : 72.0939
  • IUPAC Name : pentane
  • InChI : InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
  • InChI Key : OFBQJSOFQDEBGM-UHFFFAOYSA-N
  • Canonical SMILES : CCCCC
  • Isomeric SMILES : CCCCC
  • 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
2.1965 0 0 0 5 2 0 0 2.5199 136.042 114.784 0.530358

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-46.850577 0 -4.016 -11.46484 3.43315 7.449

4. Compound Reactivity

DLP nRFG nLMR
13 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 1.90165 82118.7 0.232107 Severe Weak Severe Degradable 0.0243677 7.85419

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
PENTANE
n-Pentane
109-66-0
Pentan
Skellysolve A
Pentanen
Pentani
Amyl hydride
Tetrafume
Tetrakil
Tetraspot
Pentan [Polish]
Pentanen [Dutch]
Pentani [Italian]
Hydrocarbons, C5-rich
Caswell No. 642AA
n-Pentan
NSC 72415
HSDB 109
Hydrocarbons, C4-6, C5-rich
EINECS 203-692-4
UN1265
EPA Pesticide Chemical Code 098001
AI3-28785
CHEBI:37830
OFBQJSOFQDEBGM-UHFFFAOYSA-N
NCGC00091116-01
DSSTox_CID_5846
Pentane, analytical standard
DSSTox_RID_77944
DSSTox_GSID_25846
102056-77-9
68476-43-7
68476-55-1
Pentanes
MFCD00009498
CAS-109-66-0
LNK
Pentanes (petroleum)
Pentane, pentene fraction
UNII-4FEX897A91
1-ethylpropane
Hydrocarbons, C4
Pentane, p.a.
EINECS 270-684-5
EINECS 270-695-5
EINECS 271-960-8
1l3,5l3-pentane
Pentane, HPLC Grade
Pentane Fraction, purum
n-Pentane, HPLC Grade
Butane, methyl- (9CI)
ACMC-209t5d
Pentane, p.a., 99%
Pentane, purification grade
AC1L1Q1I
Pentane, AR, >=99%
Pentane, LR, >=99%
WLN: 5H
KSC175E1B
UN 1265 (Salt/Mix)
CHEMBL16102
Pentane, anhydrous, >=99%
n-C5H12
Pentane, >=99% (GC)
n-Pentane, 98% 250ml
Pentane, p.a., 99.5%
Pentane, reagent grade, 98%
Jsp000760
DTXSID2025846
CTK0H5210
N-(Hex-5-Yn-1-Yl)hexanamide
CH3-[CH2]3-CH3
Pentane, >=99%, HPLC grade
MolPort-001-780-001
4FEX897A91
LTBB002315
KS-00000V5R
n-Pentane, Spectrophotometric Grade
NSC72415
Pentane, for HPLC, >=99.0%
ZINC1698513
EINECS 270-654-1
Tox21_111085
Tox21_200248
ANW-42047
LMFA11000583
LS-483
NSC-72415
STL301896
Pentane, purum, >=95.0% (GC)
AKOS009158849
MCULE-4643148765
Pentane, UV HPLC spectroscopic, 99%
RL00414
RTR-002072
TRA0071935
Pentane, SAJ first grade, >=96.0%
NCGC00091116-02
NCGC00257802-01
Pentane, SAJ special grade, >=99.0%
Pentanes [UN1265] [Flammable liquid]
68647-60-9
AN-22567
CJ-28527
LP067001
OR034455
OR245494
OR247715
Pentanes [UN1265] [Flammable liquid]
Pentane, spectrophotometric grade, >=99%
9,11,13-Octadecatriyoic acid methyl ester
TR-002072
FT-0654256
P0048
Pentane, puriss. p.a., >=99.0% (GC)
R-601
S0277
BUTYL, 1-METHYL-(6CI,7CI,8CI,9CI)
Pentane, Laboratory Reagent, >=95.0% (GC)
PROPYL, 1-ETHYL-(6CI,7CI,8CI,9CI)
10047-EP2269986A1
10047-EP2269993A1
10047-EP2270000A1
10047-EP2270006A1
10047-EP2270014A1
10047-EP2270113A1
10047-EP2272509A1
10047-EP2272813A2
10047-EP2272826A1
10047-EP2272839A1
10047-EP2272840A1
10047-EP2272935A1
10047-EP2275395A2
10047-EP2275410A1
10047-EP2275411A2
10047-EP2275414A1
10047-EP2277877A1
10047-EP2280000A1
10047-EP2281813A1
10047-EP2281821A1
10047-EP2281822A1
10047-EP2287147A2
10047-EP2287165A2
10047-EP2287166A2
10047-EP2289509A2
10047-EP2289879A1
10047-EP2289893A1
10047-EP2289965A1
10047-EP2292576A2
10047-EP2292589A1
10047-EP2292592A1
10047-EP2292596A2
10047-EP2292606A1
10047-EP2292615A1
10047-EP2292620A2
10047-EP2295433A2
10047-EP2295437A1
10047-EP2295438A1
10047-EP2295439A1
10047-EP2298734A2
10047-EP2298763A1
10047-EP2298775A1
10047-EP2298828A1
10047-EP2301544A1
10047-EP2301627A1
10047-EP2301918A1
10047-EP2305625A1
10047-EP2305642A2
10047-EP2305649A1
10047-EP2305667A2
10047-EP2305668A1
10047-EP2305672A1
10047-EP2305677A1
10047-EP2305769A2
10047-EP2305808A1
10047-EP2308838A1
10047-EP2308857A1
10047-EP2308861A1
10047-EP2308867A2
10047-EP2308870A2
10047-EP2308876A1
10047-EP2311801A1
10047-EP2311802A1
10047-EP2311803A1
10047-EP2311837A1
10047-EP2314576A1
10047-EP2314577A1
10047-EP2315502A1
10047-EP2316832A1
10047-EP2316833A1
10047-EP2316835A1
10047-EP2316836A1
10047-EP2371795A1
10047-EP2371811A2
10047-EP2371814A1
10047-EP2374780A1
10047-EP2374781A1
10047-EP2380568A1
10047-EP2380871A1
15414-EP2275469A1
15414-EP2280007A1
15414-EP2281559A1
15414-EP2281820A2
15414-EP2284174A1
15414-EP2287940A1
15414-EP2289897A1
15414-EP2289965A1
15414-EP2298754A1
15414-EP2298828A1
15414-EP2301983A1
15414-EP2305683A1
15414-EP2305825A1
15414-EP2308926A1
15414-EP2309564A1
15414-EP2309584A1
15414-EP2311839A1
15414-EP2314576A1
15414-EP2314577A1
15414-EP2314589A1
15414-EP2316837A1
15414-EP2371814A1
15414-EP2380871A1
25661-EP2292616A1
25661-EP2298749A1
25661-EP2314580A1
125901-EP2272846A1
125901-EP2277868A1
125901-EP2277869A1
125901-EP2277870A1
125901-EP2295422A2
300158X
A802071
S14-1482
InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H
EB93985D-C6D5-4EC7-A089-73B41F8B4583
n-Pentane Solution, 1000 mg/L, 1 ml (RM, ISO GUIDE 34)
Pentane, United States Pharmacopeia (USP) Reference Standard
Pentane, capillary GC grade, >=98% n-pentane basis, 99.9+% C5 isomers.
Pentane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.0% (GC)
8031-35-4
AKS
P2621
107949-95-1
Methyl butane

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Pentane
Abelmoschus esculentus (L.) Moench Pod 3
Acalypha indica L. Leaf 9
Litchi chinensis Fruit 7

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
24 aryl hydrocarbon receptor AHR Homo sapiens 47.7687 743122
24 aryl hydrocarbon receptor AHR Homo sapiens 67.4751 743085
25 estrogen related receptor alpha ESRRA Homo sapiens 60.1373 1224841
26 GLI family zinc finger 3 GLI3 Homo sapiens 67.4751 1259369
27 histone deacetylase 9 HDAC9 Homo sapiens 1.6949 1259364
28 lamin A/C LMNA Homo sapiens 7.9433 1487
29 nuclear factor kappa B subunit 1 NFKB1 Homo sapiens 0.003 1159509
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 18.8336 651741
31 peripheral myelin protein 22 Pmp22 Rattus norvegicus 3.2197 624032
32 thyroid stimulating hormone receptor TSHR Homo sapiens 0.1 926
32 thyroid stimulating hormone receptor TSHR Homo sapiens 0.1 938

10. Chemical Vendors

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