Results for:
PubChem ID: 7758

Butan-2-yl Acetate

Mass-Spectra

Compound Details

Synonymous names
SEC-BUTYL ACETATE
105-46-4
dl-sec-Butyl acetate
2-Butyl acetate
Acetic acid, 1-methylpropyl ester
butan-2-yl acetate
1-Methylpropyl acetate
sec-Butyl ethanoate
2-Butanol acetate
1-Methylpropyl ethanoate
Acetic acid, sec-butyl ester
sec-Butyl alcohol acetate
Acetic acid, 2-butoxy ester
Acetate de butyle secondaire
Acetic acid secondary butyl ester
NSC 8034
UVH2QII6CG
NSC-8034
Gelva
HSDB 673
UNII-UVH2QII6CG
EINECS 203-300-1
Acetate de butyle secondaire [French]
BRN 1720689
Acetic Acid sec-Butyl Ester
butyl ester
Butyl acetates
b-butyl acetate
sec-?Butyl Acetate
2-ACETOXYBUTANE
sec-Butyl acetate, 99%
Acetic acid-sec-butyl ester
SCHEMBL26183
CH3COOCH(CH3)C2H5
4-02-00-00148 (Beilstein Handbook Reference)
SEC-BUTYL ACETATE [MI]
DTXSID0047612
NSC8034
SEC-BUTYL ACETATE [INCI]
WLN: 2Y1 & OV1
MFCD00009328
2-BUTYL ACETATE, (+/-)-
AKOS015915371
SEC-BUTYL ACETATE, (+/-)-
MCULE-8410375215
1-METHYLPROPYL ETHANOATE [HSDB]
SEC-BUTYL ACETATE DL-FORM [MI]
LS-13181
A0025
NS00020048
Butyl acetates [UN1123] [Flammable liquid]
Q421143
J-001429
J-520419
Microorganism:

Yes

IUPAC namebutan-2-yl acetate
SMILESCCC(C)OC(=O)C
InchiInChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID7758
Molweight116.16
LogP1.7
Atoms8
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
Supernatural-IDSN0062045

mVOC Specific Details

Boiling Point
DegreeReference
112 °C peer reviewed
Volatilization
The Henry's Law constant for sec-butyl acetate is estimated as 4.2X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 17 mm Hg(1), and water solubility, 6200 mg/L(2). This Henry's Law constant indicates that sec-butyl acetate 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 5.4 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 5 days(SRC). sec-Butyl acetate's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of sec-butyl acetate from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of sec-butyl acetate can be estimated to be 16(SRC). According to a classification scheme(2), this estimated Koc value suggests that sec-butyl acetate is expected to have very high mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaNannocystis Exedensn/an/ano