1.0
2010-04-08 22:12:17 UTC
2015-07-20 23:26:47 UTC
FDB016188
Rhodinyl acetate
Flavouring ingredient
3,7-Dimethyl-7-octen-1-yl acetate
3,7-Dimethyl-7-octen-1-yl ethanoate
7-Octen-1-ol, 3,7-dimethyl-, 1-acetate
7-Octen-1-ol, 3,7-dimethyl-, acetate
alpha-Citronellyl acetate
FEMA 2981
C12H22O2
198.3019
198.161979948
3,7-dimethyloct-7-en-1-yl acetate
3,7-dimethyloct-7-en-1-yl acetate
141-11-7
CC(CCCC(C)=C)CCOC(C)=O
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3
WNXJCQNXNOOMDJ-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
logp
3.99
logs
-3.71
solubility
3.90e-02 g/l
logp
3.25
pka_strongest_basic
-7
iupac
3,7-dimethyloct-7-en-1-yl acetate
average_mass
198.3019
mono_mass
198.161979948
smiles
CC(CCCC(C)=C)CCOC(C)=O
formula
C12H22O2
inchi
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3
inchikey
WNXJCQNXNOOMDJ-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
58.57
polarizability
24.42
rotatable_bond_count
8
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7459
Specdb::MsIr
7460
Specdb::CMs
12746
Specdb::CMs
166978
Specdb::MsMs
11405
Specdb::MsMs
11406
Specdb::MsMs
11407
Specdb::MsMs
18077
Specdb::MsMs
18078
Specdb::MsMs
18079
Specdb::MsMs
2696697
Specdb::MsMs
2696698
Specdb::MsMs
2696699
Specdb::MsMs
2981483
Specdb::MsMs
2981484
Specdb::MsMs
2981485
HMDB37186
#<Reference:0x0000555675a55570>
bitter
citrus
geranium
powdery
red rose
spicy