Results for:
PubChem ID: 15450

6-methylheptan-1-ol

Mass-Spectra

Compound Details

Synonymous names
6-METHYL-1-HEPTANOL
6-METHYLHEPTAN-1-OL
1653-40-3
Isooctanol
1-Heptanol, 6-methyl-
ISOOCTYL ALCOHOL
26952-21-6
6-Methylheptanol
68526-83-0
6-Methylheptanol (90per cent)
6-methyl-heptan-1-ol
IJF7D6C38T
MFCD00060842
91994-92-2
METHYL HEPTANOL
UNII-IJF7D6C38T
isooctanols
isooctylalcohol
EINECS 271-231-4
EINECS 271-361-1
40742-11-8
6-Methylheptanol (90%)
EC 271-231-4
SCHEMBL26877
MHN
QSPL 119
CHEBI:44009
DTXSID50872375
EINECS 255-061-8
STL453649
AKOS006273543
Titanium(4+) 6-methylheptan-1-olate
68551-09-7
AS-44335
DA-36043
DB-254971
CS-0210352
NS00008167
EN300-219548
Q27280756
Z1198149583
Microorganism:

Yes

IUPAC name6-methylheptan-1-ol
SMILESCC(C)CCCCCO
InchiInChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
FormulaC8H18O
PubChem ID15450
Molweight130.23
LogP2.8
Atoms9
Bonds5
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols
CHEBI-ID44009
Supernatural-IDSN0037110

mVOC Specific Details

Boiling Point
DegreeReference
188 °C peer reviewed
Volatilization
The Henry's Law constant for isooctyl alcohol is estimated as 9.2X10-5 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 0.344 mm Hg(1), and water solubility, 640 mg/L(2). This Henry's Law constant indicates that isooctyl alcohol is expected to volatilize 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 14 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 7.8 days(SRC). Isooctyl alcohol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isooctyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Lide DR; CRC Handbook of Chemistry and Physics 86th ed p. 3-352 (2005) (2) Neely WB; Chemosphere 13: 813-9 (1984) (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
The Koc of isooctyl alcohol is estimated as 125(SRC), using a water solubility of 640 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isooctyl alcohol is expected to have high mobility in soil.
Literature: (1) Neely WB; Chemosphere 13: 813-9 (1984) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.344 mm Hg at 25 deg C /extrapolated using the Antoine equation/Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-352

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
EukaryotaTuber Melanosporumn/aNASplivallo et al. 2007
EukaryotaAlternaria Alternatan/aFungi was isolated from water-damaged buildings and identified as Alternaria alternata Keissler (morphological identification by Mycothe`que de l'Université Catholique de Louvain, Louvain la Neuve, Belgium)Van Lancker et al. 2008
MicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusLB media, MHB mediaHS-SPME/GC×GC-TOFMSno
EukaryotaTuber Melanosporumn/an/ano
EukaryotaAlternaria AlternatawallpaperIn this study, an automated HS-SPME method followed by GC-MS analysis was used. Alternaria Alternata grown on wallpaper. MVOC meassuring 4 days after inoculation.no
Microbacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno