1.0
2010-04-08 22:12:18 UTC
2015-07-20 23:26:57 UTC
FDB016200
Ethyl 2-methyl-3,4-pentadienoate
Flavouring ingredient
2-Methyl-3,4-pentadienoic acid, ethyl ester
3,4-Pentadienoic acid, 2-methyl-, ethyl ester
Ethyl 2-methyl-3,4-pentadienoate
Ethyl 2-methylpenta-3,4-dienoate
FEMA 3678
C8H12O2
140.1797
140.083729628
ethyl 2-methylpenta-3,4-dienoate
ethyl 2-methylpenta-3,4-dienoate
60523-21-9
CCOC(=O)C(C)C=C=C
InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
DDZLNKMWFGDTAX-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
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
2.40
logs
-1.30
solubility
7.05e+00 g/l
logp
1.9
pka_strongest_basic
-7.1
iupac
ethyl 2-methylpenta-3,4-dienoate
average_mass
140.1797
mono_mass
140.083729628
smiles
CCOC(=O)C(C)C=C=C
formula
C8H12O2
inchi
InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
inchikey
DDZLNKMWFGDTAX-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
40.29
polarizability
15.66
rotatable_bond_count
4
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7465
Specdb::MsIr
7466
Specdb::CMs
20762
Specdb::CMs
136606
Specdb::CMs
144340
Specdb::NmrOneD
139410
Specdb::NmrOneD
139411
Specdb::NmrOneD
139412
Specdb::NmrOneD
139413
Specdb::NmrOneD
139414
Specdb::NmrOneD
139415
Specdb::NmrOneD
139416
Specdb::NmrOneD
139417
Specdb::NmrOneD
139418
Specdb::NmrOneD
139419
Specdb::NmrOneD
139420
Specdb::NmrOneD
139421
Specdb::NmrOneD
139422
Specdb::NmrOneD
139423
Specdb::NmrOneD
139424
Specdb::NmrOneD
139425
Specdb::NmrOneD
139426
Specdb::NmrOneD
139427
Specdb::NmrOneD
139428
Specdb::NmrOneD
139429
Specdb::MsMs
85317
Specdb::MsMs
85318
Specdb::MsMs
85319
Specdb::MsMs
147396
Specdb::MsMs
147397
Specdb::MsMs
147398
Specdb::MsMs
2396505
Specdb::MsMs
2396506
Specdb::MsMs
2396507
Specdb::MsMs
2542196
Specdb::MsMs
2542197
Specdb::MsMs
2542198
HMDB37196
#<Reference:0x00005556737636e8>
fruity
green
rum
strawberry
sweet
tropical
tutti frutti