1.0
2010-04-08 22:14:59 UTC
2015-07-21 06:45:13 UTC
FDB020379
2-Propenyl octanoate
Imitation pineapple flavour
2-Propenyl octanoate
2-Propenyl octylate
Allocohep
Allyl caprylate
Allyl n-caprylate
Allyl n-octanoate
Allyl octanoate
Allyl octylate
FEMA 2037
Octanoic acid, 2-propen-1-yl ester
Octanoic acid, 2-propenyl ester
Octanoic acid, allyl ester
C11H20O2
184.2753
184.146329884
prop-2-en-1-yl octanoate
prop-2-en-1-yl octanoate
4230-97-1
CCCCCCCC(=O)OCC=C
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
PZGMUSDNQDCNAG-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
4.04
logs
-3.99
solubility
1.90e-02 g/l
logp
3.58
pka_strongest_basic
-7
iupac
prop-2-en-1-yl octanoate
average_mass
184.2753
mono_mass
184.146329884
smiles
CCCCCCCC(=O)OCC=C
formula
C11H20O2
inchi
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
inchikey
PZGMUSDNQDCNAG-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
54.21
polarizability
22.69
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
9040
Specdb::MsIr
9041
Specdb::CMs
21727
Specdb::CMs
28308
Specdb::CMs
102177
Specdb::CMs
135767
Specdb::CMs
143501
Specdb::MsMs
48792
Specdb::MsMs
48793
Specdb::MsMs
48794
Specdb::MsMs
155004
Specdb::MsMs
155005
Specdb::MsMs
155006
Specdb::MsMs
3037007
Specdb::MsMs
3037008
Specdb::MsMs
3037009
Specdb::MsMs
3106469
Specdb::MsMs
3106470
Specdb::MsMs
3106471
HMDB40593
#<Reference:0x0000555675869fe0>
banana
butter
fatty
fruity
green
pineapple
sweet
tropical
waxy