1.0
2010-04-08 22:12:19 UTC
2015-07-20 23:27:34 UTC
FDB016237
Citronellyl alpha-toluate
Flavouring ingredient and flavour enhancer for fruit flavours. Not reported in nature
3,7-Dimethyl-6-octen-1-yl phenylacetate
3,7-Dimethyl-6-octenyl benzeneacetate
3,7-Dimethyl-6-octenyl phenylacetate
Acetic acid, phenyl-, 3,7-dimethyl-6-octenyl ester
Benzeneacetic acid, 3,7-dimethyl-6-octen-1-yl ester
Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester
Citronellyl a-toluate
Citronellyl alpha-toluate
Citronellyl phenylacetate
E 2157
FEMA 2315
C18H26O2
274.3978
274.193280076
3,7-dimethyloct-6-en-1-yl 2-phenylacetate
3,7-dimethyloct-6-en-1-yl 2-phenylacetate
139-70-8
CC(CCOC(=O)CC1=CC=CC=C1)CCC=C(C)C
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
CVJBFMVLVJZZMM-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
Aromatic homomonocyclic compounds
Aromatic monoterpenoids
Benzene and substituted derivatives
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Monocyclic monoterpenoids
Organic oxides
Aromatic homomonocyclic compound
Aromatic monoterpenoid
Benzenoid
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Monocyclic monoterpenoid
Monoterpenoid
Organic oxide
Organic oxygen compound
Organooxygen compound
logp
5.76
logs
-5.15
solubility
1.94e-03 g/l
logp
5.03
pka_strongest_basic
-7.1
iupac
3,7-dimethyloct-6-en-1-yl 2-phenylacetate
average_mass
274.3978
mono_mass
274.193280076
smiles
CC(CCOC(=O)CC1=CC=CC=C1)CCC=C(C)C
formula
C18H26O2
inchi
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
inchikey
CVJBFMVLVJZZMM-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
84.36
polarizability
33.36
rotatable_bond_count
9
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
23335
Specdb::CMs
173185
Specdb::MsMs
43434
Specdb::MsMs
43435
Specdb::MsMs
43436
Specdb::MsMs
127335
Specdb::MsMs
127336
Specdb::MsMs
127337
Specdb::MsMs
2397876
Specdb::MsMs
2397877
Specdb::MsMs
2397878
Specdb::MsMs
2541668
Specdb::MsMs
2541669
Specdb::MsMs
2541670
HMDB37230
#<Reference:0x0000555675cdd090>
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