1.0
2010-04-08 22:12:40 UTC
2015-07-20 23:33:09 UTC
FDB016833
Heptyl cinnamate
Flavouring ingredient
2-Propenoic acid, 3-phenyl-, heptyl ester
Cinnamic acid, heptyl ester
FEMA 2551
Heptyl 3-phenylpropenoate
Heptyl beta-phenylacrylate
Heptyl cinnamate
C16H22O2
246.3447
246.161979948
heptyl (2Z)-3-phenylprop-2-enoate
heptyl (2Z)-3-phenylprop-2-enoate
10032-08-3
CCCCCCCOC(=O)\C=C/C1=CC=CC=C1
InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12-
DCXNRXBLAGAHIL-SEYXRHQNSA-N
belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
Cinnamic acid esters
Organic compounds
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Cinnamic acid esters
Aromatic homomonocyclic compounds
Carbonyl compounds
Enoate esters
Fatty acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Styrenes
Alpha,beta-unsaturated carboxylic ester
Aromatic homomonocyclic compound
Benzenoid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Cinnamic acid ester
Enoate ester
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
Styrene
logp
5.33
logs
-5.63
solubility
5.72e-04 g/l
logp
5.17
pka_strongest_basic
-6.8
iupac
heptyl (2Z)-3-phenylprop-2-enoate
average_mass
246.3447
mono_mass
246.161979948
smiles
CCCCCCCOC(=O)\C=C/C1=CC=CC=C1
formula
C16H22O2
inchi
InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12-
inchikey
DCXNRXBLAGAHIL-SEYXRHQNSA-N
polar_surface_area
26.3
refractivity
75.51
polarizability
30.27
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
22525
Specdb::CMs
152355
Specdb::MsMs
316042
Specdb::MsMs
316043
Specdb::MsMs
316044
Specdb::MsMs
362191
Specdb::MsMs
362192
Specdb::MsMs
362193
Specdb::MsMs
3057209
Specdb::MsMs
3057210
Specdb::MsMs
3057211
Specdb::MsMs
3113603
Specdb::MsMs
3113604
Specdb::MsMs
3113605
HMDB37705
#<Reference:0x0000555674043420>
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