1.0
2010-04-08 22:10:30 UTC
2015-07-20 22:55:57 UTC
FDB013068
3-Acetoxy-3-methyl-1-phenylbutane
Flavouring ingredient
1,1-Dimethyl-3-phenylpropan-1-yl acetate
1,1-Dimethyl-3-phenylpropyl acetate
2-Butanol, 2-methyl-4-phenyl-, acetate
2-Methyl-4-phenyl-2-butanyl acetate
2-Methyl-4-phenyl-2-butyl acetate
3-Acetoxy-3-methyl-1-phenylbutane
Acetic acid, (1,1-dimethyl-3-phenylpropyl) ester
Alpha,alpha-dimethylbenzenepropanol acetate
Alpha,alpha-dimethylbenzenepropyl acetate
Benzenepropanol, alpha,alpha-dimethyl-, 1-acetate
Benzenepropanol, alpha,alpha-dimethyl-, acetate
Centifolia
Dimethyl phenethyl carbinyl acetate
Dimethylphenethylcarbinyl acetate
Dimethylphenylethylcarbinyl acetate
Dmpec acetate
FEMA 2735
Phenyl-tert-amyl acetate
Phenylethyl dimethyl carbinyl acetate
C13H18O2
206.2808
206.13067982
2-methyl-4-phenylbutan-2-yl acetate
2-methyl-4-phenylbutan-2-yl acetate
103-07-1
CC(=O)OC(C)(C)CCC1=CC=CC=C1
InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
ZXFNOEJFYLQUSB-UHFFFAOYSA-N
belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Benzene and substituted derivatives
Organic compounds
Benzenoids
Benzene and substituted derivatives
Aromatic homomonocyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aromatic homomonocyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
3.81
logs
-4.20
solubility
1.30e-02 g/l
logp
3.08
pka_strongest_basic
-7
iupac
2-methyl-4-phenylbutan-2-yl acetate
average_mass
206.2808
mono_mass
206.13067982
smiles
CC(=O)OC(C)(C)CCC1=CC=CC=C1
formula
C13H18O2
inchi
InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
inchikey
ZXFNOEJFYLQUSB-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
60.44
polarizability
23.79
rotatable_bond_count
5
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
19973
Specdb::CMs
29152
Specdb::CMs
101646
Specdb::CMs
150465
Specdb::MsIr
6640
Specdb::MsIr
6641
Specdb::MsMs
74349
Specdb::MsMs
74350
Specdb::MsMs
74351
Specdb::MsMs
133710
Specdb::MsMs
133711
Specdb::MsMs
133712
Specdb::MsMs
2668588
Specdb::MsMs
2668589
Specdb::MsMs
2668590
Specdb::MsMs
3013346
Specdb::MsMs
3013347
Specdb::MsMs
3013348
HMDB34556
#<Reference:0x0000555670c2c600>
balsam
deep
green
leafy
narcissus
rose
sweet