Results for:
PubChem ID: 15450

6-methylheptan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Isooctanol
BWDBEAQIHAEVLV-UHFFFAOYSA-N
METHYL HEPTANOL
ISOOCTYL ALCOHOL
MHN
6-Methylheptanol
IJF7D6C38T
AC1L25X3
UNII-IJF7D6C38T
SCHEMBL26877
QSPL 119
CTK0H6490
6-METHYLHEPTAN-1-OL
6-METHYL-1-HEPTANOL
VZ37021
RL02912
STL453649
OR000626
LP076815
Alcohols, C7-9-branched
ZINC2039356
AN-20671
DTXSID50872375
CJ-32244
SC-51101
6-methyl-heptan-1-ol
MFCD00060842
TX-013306
KB-270209
(C7-9) Branched aliphatic alcohols
I14-2716
AKOS006273543
1-Heptanol, 6-methyl-
FT-0671806
FT-0627438
C8-Rich C7-9-iso-alcohols
3B1-001990
Z2301499739
Titanium(4+) 6-methylheptan-1-olate
1653-40-3
EINECS 271-361-1
EINECS 271-231-4
EINECS 255-061-8
68551-09-7
68526-83-0
26952-21-6
Alcohols, C7-9-iso, C8-rich
MolPort-006-149-175
Alcohols, C7-9-iso-, C8-rich
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
FormulaC8H18 O
PubChem ID15450
Molweight130.231
LogP2.43
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiAlternaria 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)Fien Van Lancker et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Melanosporumn/an/a
FungiAlternaria 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.