1.0 2010-04-08 22:10:11 UTC 2025-11-18 23:36:50 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 ALOGPS logs -3.46 ALOGPS solubility 6.85e-02 g/l ALOGPS logp 3.19 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3,7-dimethyloct-6-en-1-yl acetate ChemAxon average_mass 198.306 ChemAxon mono_mass 198.161979948 ChemAxon smiles CC(CCOC(C)=O)CCC=C(C)C ChemAxon formula C12H22O2 ChemAxon 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 ChemAxon inchikey JOZKFWLRHCDGJA-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 59.64 ChemAxon polarizability 24.4 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6435 Specdb::MsIr 6436 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::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 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 HMDB34160 #<Reference:0x000055ce332d6660> 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 Irritant 1055 Name 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.