1.0
2010-04-08 22:12:19 UTC
2019-11-26 03:12:54 UTC
FDB016232
Methyl citronellate
Present in pepper (Piper nigrum) and lemon balm (Melissa officinalis). Flavouring ingredient. Methyl citronellate is found in lemon balm and herbs and spices.
6-Octenoic acid, 3,7-dimethyl-, methyl ester
Citronellic acid, methyl ester
Methyl 3,7-dimethyl-6-octenoate
Methyl 3,7-dimethyloct-6-enoate
Methyl citronellate
xi-3,7-Dimethyl-6-octenoic acid methyl ester
xi-Methyl citronellate
C11H20O2
184.2753
184.146329884
methyl 3,7-dimethyloct-6-enoate
methyl 3,7-dimethyloct-6-enoate
2270-60-2
COC(=O)CC(C)CCC=C(C)C
InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
logp
4.06
logs
-2.76
solubility
3.19e-01 g/l
logp
3.01
pka_strongest_basic
-7
iupac
methyl 3,7-dimethyloct-6-enoate
average_mass
184.2753
mono_mass
184.146329884
smiles
COC(=O)CC(C)CCC=C(C)C
formula
C11H20O2
inchi
InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
inchikey
ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
54.99
polarizability
22.22
rotatable_bond_count
6
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsIr
7475
Specdb::MsIr
7476
Specdb::CMs
16380
Specdb::CMs
153652
Specdb::MsMs
105444
Specdb::MsMs
105445
Specdb::MsMs
105446
Specdb::MsMs
171933
Specdb::MsMs
171934
Specdb::MsMs
171935
Specdb::MsMs
2761534
Specdb::MsMs
2761535
Specdb::MsMs
2761536
Specdb::MsMs
2946945
Specdb::MsMs
2946946
Specdb::MsMs
2946947
HMDB37225
#<Reference:0x00005556748bdc40>
Herbs and Spices
Unknown
generic
Lemon balm
Type 1
specific
Melissa officinalis
39338
22.0
22.0
22.0
mg/100 g
apple
brandy
floral
fruity
geranium
sweet
waxy