1.0
2010-04-08 22:12:41 UTC
2019-11-26 03:13:52 UTC
FDB016849
2-Phenylethyl 2-methylbutanoate
Isolated from Mentha cardiaca, Alpinia officinarum (lesser galangal) and cider. Food flavouring ingredient. 2-Phenylethyl 2-methylbutanoate is found in alcoholic beverages and herbs and spices.
2-Phenylethyl 2-methylbutanoate
2-Phenylethyl 2-methylbutyrate
Benzylcarbinyl 2-methylbutyrate
Beta-phenethyl alpha-methylbutanoate
Beta-phenylethyl alpha-methylbutanoate
Butanoic acid, 2-methyl-, 2-phenylethyl ester
Butyric acid, 2-methyl-, phenethyl ester
FEMA 3632
Phenethyl 2-methylbutanoate
Phenethyl 2-methylbutyrate
Phenylethyl 2-methyl butyrate
phenylethyl 2-methylbutanoate
Phenylethyl 2-methylbutyrate
C13H18O2
206.2808
206.13067982
2-phenylethyl 2-methylbutanoate
2-phenylethyl 2-methylbutanoate
24817-51-4
CCC(C)C(=O)OCCC1=CC=CC=C1
InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
KVKKTLBBYFABAZ-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Fatty acid esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acid esters
Aromatic homomonocyclic compounds
Benzene and substituted derivatives
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aromatic homomonocyclic compound
Benzenoid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
3.65
logs
-3.85
solubility
2.91e-02 g/l
logp
3.62
pka_strongest_basic
-7.1
iupac
2-phenylethyl 2-methylbutanoate
average_mass
206.2808
mono_mass
206.13067982
smiles
CCC(C)C(=O)OCCC1=CC=CC=C1
formula
C13H18O2
inchi
InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
inchikey
KVKKTLBBYFABAZ-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
60.58
polarizability
23.97
rotatable_bond_count
6
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7623
Specdb::MsIr
7624
Specdb::CMs
14433
Specdb::CMs
28635
Specdb::CMs
101891
Specdb::CMs
154779
Specdb::MsMs
98634
Specdb::MsMs
98635
Specdb::MsMs
98636
Specdb::MsMs
163599
Specdb::MsMs
163600
Specdb::MsMs
163601
Specdb::MsMs
2305338
Specdb::MsMs
2305339
Specdb::MsMs
2305340
Specdb::MsMs
2657644
Specdb::MsMs
2657645
Specdb::MsMs
2657646
HMDB37720
#<Reference:0x00005556750de690>
Alcoholic beverages
Unknown
generic
Herbs and Spices
Unknown
generic
floral
green
rose
sweet
tropical
waxy