1.0
2010-04-08 22:10:11 UTC
2019-11-26 03:06:47 UTC
FDB012446
(±)-Citronellyl acetate
Flavouring ingredient. Constituent of citronella oil, orange juice, lemon juice and peel, grapefruit peel, swangi (Citrus hystrix), ginger, tarragon, myrtle leaf, West Indian lemongrass oil and beer. (±)-Citronellyl acetate is found in many foods, some of which are herbs and spices, carrot, wild carrot, and blackcurrant.
(+/-)-citronellyl acetate
(±)-Citronellyl acetate
1-Acetoxy-3,7-dimethyloct-6-ene
2-Octen-8-ol, 2,6-dimethyl-, acetate
3,7-Dimethyl-6-octen-1-ol acetate
3,7-Dimethyl-6-octen-1-yl acetate
3,7-Dimethyl-6-octen-1-yl ethanoate
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate
6-Octen-1-ol, 3,7-dimethyl-, acetate
6-Octen-l-ol, 3,7-dimethyl-, acetate
Acetic acid, 3,7-dimethyl-6-octen-1-yl ester
Acetic acid, citronellyl ester
beta-Citronellol acetate
beta-Citronellyl acetate
Cephrol acetate
DL-Citronellol acetate
FEMA 2311
C12H22O2
198.306
198.161979948
3,7-dimethyloct-6-en-1-yl acetate
citronellyl acetate
150-84-5
CC(CCOC(C)=O)CCC=C(C)C
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
JOZKFWLRHCDGJA-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
Acyclic monoterpenoids
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Acyclic monoterpenoid
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Fatty alcohol ester
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monoterpenoid
Organic oxide
Organic oxygen compound
Organooxygen compound
Acyclic monoterpenoids
Acyclic monoterpenoids
acetate ester
monoterpenoid
logp
4.13
logs
-3.46
solubility
6.85e-02 g/l
logp
3.19
pka_strongest_basic
-7
iupac
3,7-dimethyloct-6-en-1-yl acetate
average_mass
198.306
mono_mass
198.161979948
smiles
CC(CCOC(C)=O)CCC=C(C)C
formula
C12H22O2
inchi
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
inchikey
JOZKFWLRHCDGJA-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
59.64
polarizability
24.4
rotatable_bond_count
7
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::EiMs
1933
Specdb::CMs
2473
Specdb::CMs
28347
Specdb::CMs
28799
Specdb::CMs
101531
Specdb::CMs
101532
Specdb::CMs
130685
Specdb::CMs
138419
Specdb::MsIr
6435
Specdb::MsIr
6436
Specdb::NmrOneD
3844
Specdb::NmrOneD
4110
Specdb::NmrOneD
327632
Specdb::NmrOneD
327633
Specdb::NmrOneD
327634
Specdb::NmrOneD
327635
Specdb::NmrOneD
327636
Specdb::NmrOneD
327637
Specdb::NmrOneD
327638
Specdb::NmrOneD
327639
Specdb::NmrOneD
327640
Specdb::NmrOneD
327641
Specdb::NmrOneD
327642
Specdb::NmrOneD
327643
Specdb::NmrOneD
327644
Specdb::NmrOneD
327645
Specdb::NmrOneD
327646
Specdb::NmrOneD
327647
Specdb::NmrOneD
327648
Specdb::NmrOneD
327649
Specdb::NmrOneD
327650
Specdb::NmrOneD
327651
Specdb::MsMs
59067
Specdb::MsMs
59068
Specdb::MsMs
59069
Specdb::MsMs
115113
Specdb::MsMs
115114
Specdb::MsMs
115115
Specdb::MsMs
2724209
Specdb::MsMs
2724210
Specdb::MsMs
2724211
Specdb::MsMs
2954922
Specdb::MsMs
2954923
Specdb::MsMs
2954924
HMDB34160
#<Reference:0x00005556756de018>
Alcoholic beverages
Unknown
generic
Blackcurrant
Type 1
specific
Ribes nigrum
78511
Carrot
Type 1
specific
Daucus carota ssp. sativus
79200
17.5
17.5
17.5
mg/100 g
Citrus
Unknown
generic
Ginger
Type 1
specific
Zingiber officinale
94328
Grape
Type 1
specific
Vitis
3603
Herbs and Spices
Unknown
generic
Lemon
Type 1
specific
Citrus limon
2708
1.2
1.2
1.2
mg/100 g
Lemon grass
Type 1
specific
Cymbopogon citratus
66014
Mandarin orange (Clementine, Tangerine)
Type 1
specific
Citrus reticulata
85571
0.7
0.7
0.7
mg/100 g
Nutmeg
Type 1
specific
Myristica fragrans
51089
Pepper (Spice)
Type 1
specific
Piper nigrum
13216
Sweet orange
Type 1
specific
Citrus sinensis
2711
Wild carrot
Type 1
specific
Daucus carota
4039
17.5
17.5
17.5
mg/100 g
Wild celery
Type 1
specific
Apium graveolens
4045
citrus
dust
floral
fruit
fruity
green
lemon
rose
tropical
woody
flavor
936
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
irritant
1055