Results for:
PubChem ID: 8058

Compound Details

Synonymous names
HEXANE
n-Hexane
110-54-3
Esani
Gettysolve-B
Skellysolve B
Hexyl hydride
hexan
Dipropyl
Hexanen
Heksan
92112-69-1
normal-hexane
Normal hexane
NCI-C60571
HSDB 91
NSC 68472
CCRIS 6247
CHEBI:29021
EINECS 203-777-6
UNII-2DDG612ED8
2DDG612ED8
DTXSID0021917
AI3-24253
NSC-68472
n-C6H14
DTXCID001917
CH3-[CH2]4-CH3
EC 203-777-6
NSC68472
HEXANE (II)
HEXANE [II]
n-Hexan
N-HEXANE (MART.)
N-HEXANE [MART.]
Butane, ethyl-
Esani [Italian]
Heksan [Polish]
Hexanen [Dutch]
HEXANES, MIXTURE OF ISOMERS, FOR SPECTROSCOPY
Hexane, for HPLC, >=95%
CH3-(CH2)4-CH3
MFCD00009520
1-hexane
Hexane; NSC 68472; Skellysolve B; n-Hexane
UN1208
Senofilcon C
HexH
Hexane, for HPLC
Hexane, p.a.
n-Hexane, anhydrous
Hexane (DOT)
n-Hexane, p.a.
n-Hexane HPLC grade
68476-44-8
n-Hexane, ACS grade
Hexane Fraction, purum
Hexane, technical grade
n-Hexane, HPLC Grade
HEXANE [INCI]
HEXANE [USP-RS]
N-HEXANE [HSDB]
HEXANE (N)
Hexane, anhydrous, 95%
N-HEXANE [MI]
Epitope ID:116866
Exxsol Hexane (Salt/Mix)
Hexane, analytical standard
Hexane, p.a., 95%
2CE3AJR3M4
SENOFILCON C [USAN]
Hexane, AR, >=99%
WLN: 6H
Hexane, ACS reagent, 99%
CHEMBL15939
n-Hexane, Environmental grade
Hexane, p.a., 95.0%
Hexane, for HPLC, >=99%
DTXSID70181299
DTXSID80179642
Hexane, purification grade, 95%
n-Hexane, Spectrophotometric Grade
AMY22305
Hexane, ReagentPlus(R), >=99%
Hexane, puriss., >=95% (GC)
Tox21_200777
LMFA11000007
STL445663
Hexane, Laboratory Reagent, >=95%
Hexane, purum, >=98.0% (GC)
n-Hexane 100 microg/mL in Methanol
AKOS000269046
Hexane, UV HPLC spectroscopic, 97%
Hexane, SAJ first grade, >=95.0%
MCULE-3465692202
n-Hexane 1000 microg/mL in Methanol
Hexane, JIS special grade, >=96.0%
Hexanes [UN1208] [Flammable liquid]
NCGC00248828-01
NCGC00258331-01
CAS-110-54-3
Hexane, for HPLC, >=97.0% (GC)
Hexane, spectrophotometric grade, >=95%
H0394
H0405
H0490
H1197
Hexane, suitable for determination of dioxins
NS00003550
A802211
Q150440
J-002443
Hexane, Vetec(TM) reagent grade, anhydrous, >=95%
Hexane, puriss. p.a., ACS reagent, >=99.0% (GC)
680AF2EE-A7B6-479B-BFB3-0F5354069F72
Hexane, >=96.0%, suitable for residual phthalate analysis
InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H
n-Hexane, 95% min. glass distilled HRGC/HPLC trace grade
Hexane, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (GC)
Hexane, Pharmaceutical Secondary Standard; Certified Reference Material
Hexane, commercial grade (52% n-hexane, 16% 3-methylpentane, 16% methylcyclopentane)
Hexane, puriss., absolute, over molecular sieve (H2O <=0.01%), >=99.0% (GC)
478799-92-7
50981-41-4
HEXANE, COMMERCIAL GRADE (52% n-HEXANE, 16% 3-METHYLCYCLOPENTANE, 16% METHYLCYCLOPENTANE)
Microorganism:

Yes

IUPAC namehexane
SMILESCCCCCC
InchiInChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
FormulaC6H14
PubChem ID8058
Molweight86.18
LogP3.9
Atoms6
Bonds3
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID29021
Supernatural-IDSN0393453

mVOC Specific Details

Boiling Point
DegreeReference
68.73 °C peer reviewed
Volatilization
The Henry's Law constant for n-hexane is estimated as 1.80 atm-cu m/mole(SRC) derived from its vapor pressure, 153 mm Hg(1), and water solubility, 9.5 mg/L(2). This Henry's Law constant indicates that n-hexane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 2.7 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 3.7 days(SRC). n-Hexane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-hexane from dry soil surfaces may exist(SRC) based upon a vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989) (2) McAuliffe C; J Phys Chem 70: 1267-75 (1966) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-hexane can be estimated to be 130(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-hexane is expected to have high mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
153 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium BovisNANAKüntzel et al. 2018
ProkaryotaStreptococcus PneumoniaeNANAFilipiak et al. 2012
EukaryotaFusarium OxysporumonionWang et al. 2018
EukaryotaFusarium ProliferatumonionWang et al. 2018
ProkaryotaIgnatzschineria Indicapig (Sus scrofa domesticus) carcassCernosek et al. 2020
ProkaryotaPaenibacillus PolymyxaNAMülner et al. 2021
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
EukaryotaTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaPhytophthora CinnamomiN/APhytophthora cinnamomiQiu R et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium BovisHEYMNTD/GC-MSno
ProkaryotaStreptococcus PneumoniaeTryptic soyaTD/GC-MSno
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSyes
ProkaryotaIgnatzschineria IndicaNutrient AgarSPME-GC-MSyes
ProkaryotaPaenibacillus PolymyxaLandy mediaHS-SPME/GC-MSno
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
EukaryotaTrichoderma VirideMalt extract/Low mediumGC/MSno
EukaryotaTrichoderma PseudokoningiiMalt extract/Low mediumGC/MSno
EukaryotaTuber BorchiiNoneNoneyes
EukaryotaTuber MelanosporumNoneNoneyes
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaPhytophthora CinnamomiPotato Dextrose AgarSPME/GC-MS/MSno