1.0
2010-04-08 22:05:46 UTC
2015-07-20 21:54:13 UTC
FDB003354
Methyl 2-octynoate
Flavouring ingredient
2-Octynoic acid, methyl ester
FEMA 2729
Folione
Methyl 2-octinate
Methyl 2-octynate
Methyl 2-octynoate
Methyl hept-1-yne-1-carboxylate
Methyl heptine carbonate
Methyl heptyne carbonate
Methyl oct-2-ynoate
Methyl pentylacetylenecarboxylate
Vert de violette, artificial
C9H14O2
154.2063
154.099379692
methyl oct-2-ynoate
methyl heptine carbonate
111-12-6
CCCCCC#CC(=O)OC
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
FRLZQXRXIKQFNS-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
Hydrocarbon derivatives
Methyl esters
Monocarboxylic acids and derivatives
Organic oxides
Ynoate esters
Aliphatic acyclic compound
Alpha,beta-unsaturated carboxylic ester
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Hydrocarbon derivative
Methyl ester
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Ynoate ester
logp
3.08
logs
-3.20
solubility
9.79e-02 g/l
logp
3.18
pka_strongest_basic
-7.4
iupac
methyl oct-2-ynoate
average_mass
154.2063
mono_mass
154.099379692
smiles
CCCCCC#CC(=O)OC
formula
C9H14O2
inchi
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
inchikey
FRLZQXRXIKQFNS-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
44.46
polarizability
18.19
rotatable_bond_count
6
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
4325
Specdb::MsIr
4326
Specdb::CMs
16328
Specdb::CMs
146260
Specdb::MsMs
75612
Specdb::MsMs
75613
Specdb::MsMs
75614
Specdb::MsMs
135288
Specdb::MsMs
135289
Specdb::MsMs
135290
Specdb::MsMs
2723490
Specdb::MsMs
2723491
Specdb::MsMs
2723492
Specdb::MsMs
2955918
Specdb::MsMs
2955919
Specdb::MsMs
2955920
HMDB31302
#<Reference:0x0000555675a38f38>
cucumber
green
leafy
violet
waxy