1.0
2010-04-08 22:12:17 UTC
2015-07-20 23:26:50 UTC
FDB016190
Rhodinyl butyrate
Flavouring ingredient
3,7-Dimethyl-7-octen-1-yl butanoate
3,7-Dimethyl-7-octen-1-yl butyrate
Butanoic acid, 3,7-dimethyl-7-octen-1-yl ester
Butanoic acid, 3,7-dimethyl-7-octenyl ester
Butyric acid, 3,7-dimethyl-7-octenyl ester
FEMA 2982
C14H26O2
226.355
226.193280076
3,7-dimethyloct-7-en-1-yl butanoate
3,7-dimethyloct-7-en-1-yl butanoate
141-15-1
CCCC(=O)OCCC(C)CCCC(C)=C
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3
PYGYQOOIXMJQOJ-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
Fatty acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty acid ester
Fatty alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
4.66
logs
-4.38
solubility
9.53e-03 g/l
logp
4.4
pka_strongest_basic
-7
iupac
3,7-dimethyloct-7-en-1-yl butanoate
average_mass
226.355
mono_mass
226.193280076
smiles
CCCC(=O)OCCC(C)CCCC(C)=C
formula
C14H26O2
inchi
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3
inchikey
PYGYQOOIXMJQOJ-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
67.79
polarizability
28.34
rotatable_bond_count
10
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
16805
Specdb::CMs
145905
Specdb::MsMs
303121
Specdb::MsMs
303122
Specdb::MsMs
303123
Specdb::MsMs
346000
Specdb::MsMs
346001
Specdb::MsMs
346002
Specdb::MsMs
2322586
Specdb::MsMs
2322587
Specdb::MsMs
2322588
Specdb::MsMs
2616036
Specdb::MsMs
2616037
Specdb::MsMs
2616038
HMDB37188
#<Reference:0x000055567456b240>
berry
fruity
geranium
red rose
tropical