1.0
2010-04-08 22:14:41 UTC
2019-11-26 03:18:04 UTC
FDB019922
2-Propenyl hexanoate
Found in baked potato, pineapple and mushrooms. It is used in artificial pineapple flavourings
2-Propenyl hexanoate
2-Propenyl n-hexanoate
Allocopen
Allyl caproate
Allyl hexanoate
Allyl n-caproate
Allyl n-hexanoate
Allylester kyseliny kapronove
FEMA 2032
Hexanoic acid, 2-propen-1-yl ester
Hexanoic acid, 2-propenyl ester
Hexanoic acid, allyl ester
C9H16O2
156.2221
156.115029756
prop-2-en-1-yl hexanoate
allyl caproate
123-68-2
CCCCCC(=O)OCC=C
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
RCSBILYQLVXLJG-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
3.02
logs
-2.60
solubility
3.95e-01 g/l
logp
2.69
pka_strongest_basic
-7
iupac
prop-2-en-1-yl hexanoate
average_mass
156.2221
mono_mass
156.115029756
smiles
CCCCCC(=O)OCC=C
formula
C9H16O2
inchi
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
inchikey
RCSBILYQLVXLJG-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
45.01
polarizability
18.52
rotatable_bond_count
7
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
8783
Specdb::MsIr
8784
Specdb::EiMs
1556
Specdb::NmrOneD
3823
Specdb::NmrOneD
4088
Specdb::CMs
12060
Specdb::CMs
29193
Specdb::CMs
102068
Specdb::CMs
133345
Specdb::CMs
141079
Specdb::MsMs
86775
Specdb::MsMs
86776
Specdb::MsMs
86777
Specdb::MsMs
149142
Specdb::MsMs
149143
Specdb::MsMs
149144
Specdb::MsMs
2840394
Specdb::MsMs
2840395
Specdb::MsMs
2840396
Specdb::MsMs
2864628
Specdb::MsMs
2864629
Specdb::MsMs
2864630
HMDB40210
#<Reference:0x00005556748095b0>
Common mushroom
Type 1
specific
Agaricus bisporus
5341
Fruits
Unknown
generic
Mushrooms
Unknown
generic
Oyster mushroom
Type 1
specific
Pleurotus ostreatus
5322
Potato
Type 1
specific
Solanum tuberosum
4113
arrack
cognac
ethereal
fatty
fruity
pineapple
rum
sweet
tropical