1.0
2010-04-08 22:10:09 UTC
2019-11-26 03:06:43 UTC
FDB012408
Octyl propanoate
Flavouring ingredient. Isolated from Pastinaca satica (parsnip). Octyl propanoate is found in parsnip.
FEMA 2813
N-octyl propanoate
N-octyl propionate
Octyl propanoate
Octyl propionate
Propanoic acid, octyl ester
Propionic acid, octyl ester
Propionic acid, octyl ester (8CI)
C11H22O2
186.2912
186.161979948
octyl propanoate
propanoic acid, octyl ester
142-60-9
CCCCCCCCOC(=O)CC
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3
CEQGYPPMTKWBIU-UHFFFAOYSA-N
belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
Fatty alcohol esters
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty alcohol 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 alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Liquid
logp
4.48
logs
-3.90
solubility
2.33e-02 g/l
melting_point
-42.6 oC
logp
3.73
pka_strongest_basic
-7
iupac
octyl propanoate
average_mass
186.2912
mono_mass
186.161979948
smiles
CCCCCCCCOC(=O)CC
formula
C11H22O2
inchi
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3
inchikey
CEQGYPPMTKWBIU-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
54.32
polarizability
23.81
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::EiMs
1583
Specdb::MsIr
6416
Specdb::MsIr
6417
Specdb::CMs
9710
Specdb::CMs
28513
Specdb::CMs
101522
Specdb::CMs
133156
Specdb::CMs
140890
Specdb::MsMs
74904
Specdb::MsMs
74905
Specdb::MsMs
74906
Specdb::MsMs
134424
Specdb::MsMs
134425
Specdb::MsMs
134426
Specdb::MsMs
2467214
Specdb::MsMs
2467215
Specdb::MsMs
2467216
Specdb::MsMs
2498423
Specdb::MsMs
2498424
Specdb::MsMs
2498425
HMDB34134
#<Reference:0x000055567632a560>
Parsnip
Type 1
specific
Pastinaca sativa
4041
floral
fruity
green
jammy
mushroom
raspberry
sweet