1.0
2010-04-08 22:09:37 UTC
2019-11-26 03:04:55 UTC
FDB011410
3-Methylbutyl benzoate
Present in sweet cherry, papaya, quince, cherimoya (Annona cherimola) vinegar, beer, cocoa. Flavouring agent. 3-Methylbutyl benzoate is found in many foods, some of which are alcoholic beverages, cocoa and cocoa products, papaya, and fruits.
1-(3-Methyl)butyl benzoate
1-Butanol, 3-methyl-, 1-benzoate
1-Butanol, 3-methyl-, benzoate
3-Methyl-1-butyl benzoate
3-Methylbutyl benzoate
Benzoic acid isoamyl ester
Benzoic acid, 1-(3-methyl)butyl ester
Benzoic acid, 3-methylbutyl ester
Benzoic acid, isopentyl ester
FEMA 2058
Isoamyl benzoate
Isopentyl alcohol, benzoate
Isopentyl alcohol, benzoate (6CI,8CI)
Isopentyl benzoate
So-amyl benzoate
C12H16O2
192.2542
192.115029756
3-methylbutyl benzoate
1-butanol, 3-methyl-, benzoate
94-46-2
CC(C)CCOC(=O)C1=CC=CC=C1
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
MLLAPOCBLWUFAP-UHFFFAOYSA-N
belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
Benzoic acid esters
Organic compounds
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Aromatic homomonocyclic compounds
Benzoyl derivatives
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Organooxygen compounds
Aromatic homomonocyclic compound
Benzoate ester
Benzoyl
Carboxylic acid derivative
Carboxylic acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
3.59
logs
-3.68
solubility
4.00e-02 g/l
logp
3.59
pka_strongest_basic
-6.9
iupac
3-methylbutyl benzoate
average_mass
192.2542
mono_mass
192.115029756
smiles
CC(C)CCOC(=O)C1=CC=CC=C1
formula
C12H16O2
inchi
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
inchikey
MLLAPOCBLWUFAP-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
56.51
polarizability
22.28
rotatable_bond_count
5
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
6077
Specdb::MsIr
6078
Specdb::CMs
17767
Specdb::CMs
26840
Specdb::CMs
27113
Specdb::CMs
27824
Specdb::CMs
29124
Specdb::CMs
29622
Specdb::CMs
101335
Specdb::CMs
101336
Specdb::CMs
101337
Specdb::CMs
101338
Specdb::CMs
101339
Specdb::CMs
134387
Specdb::CMs
142121
Specdb::MsMs
133734
Specdb::MsMs
133735
Specdb::MsMs
133736
Specdb::MsMs
2946459
Specdb::MsMs
2946460
Specdb::MsMs
2946461
Specdb::MsMs
46938
Specdb::MsMs
46939
Specdb::MsMs
46940
Specdb::MsMs
2762404
Specdb::MsMs
2762405
Specdb::MsMs
2762406
HMDB33380
#<Reference:0x00005556749e8a70>
Alcoholic beverages
Unknown
generic
Cocoa and cocoa products
Unknown
generic
Cocoa bean
Type 1
specific
Theobroma cacao
3641
Fruits
Unknown
generic
Papaya
Type 1
specific
Carica papaya
3649
balsamic
green
sweet
waxy