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citronellyl acetate

Chemical Structure

General Material Information

Preferred name citronellyl acetate
Trivial Name Citronellyl acetate
Short Description 3,7-dimethyl-6-octen-1-yl acetate
Formula C12 H22 O2
CAS Number 150-84-5
Deleted CAS Number 67650-82-2
FEMA Number 2311
ECHA Number 205-775-0
FDA UNII IZ420RT3OY
Nikkaji Number J2.964E
Beilstein Number 1723886
MDL MFCD00015039
COE Number 202
xLogP3-AA 3.80 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 57 citronellyl acetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 150-84-5 ; CITRONELLYL ACETATE
Synonyms
  • acetate de citronellyle
  • acetic acid 3,7-dimethyl-6-octenyl ester
  • acetic acid citronellyl ester
  • acetic acid, 3,7-dimethyl-6-octen-1-yl ester
  • acetic acid, citronellyl ester
  • 8-acetoxy-2,6-dimethyl-2-octene
  • 1-acetoxy-3,7-dimethyl oct-6-ene
  • 1-acetoxy-3,7-dimethyloct-6-ene
  • citronellol acetate
  • DL- citronellol acetate
  • (±)- citronellyl acetate
  • b- citronellyl acetate
  • citronellyl acetate (natural)
  • citronellyl acetate A
  • citronellyl acetate BRI
  • citronellyl acetate extra
  • citronellyl acetate extra FCC
  • citronellyl acetate FCC
  • citronellyl acetate FCC synthetic
  • citronellyl acetate natural
  • citronellyl acetate pure
  • citronellyl acetate S
  • citronellyl acetate supra FCC
  • citronellyl acetate, natural
  • citronellyl ethanoate
  • citronellylacetate
  • (1)-3,7-dimethyl oct-6-enyl 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
  • 3,7-dimethyloct-6-en-1-yl acetate
  • (1)-3,7-dimethyloct-6-enyl acetate
  • 3,7-dimethyloct-6-enyl acetate
  • 6-octen-1-ol, 3,7-dimethyl-, acetate
  • 2-octen-8-ol, 2,6-dimethyl-, acetate
  • 3,7-dimethyloct-6-enyl acetate
  • 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate
  • 6-Octen-1-ol, 3,7-dimethyl-, acetate
  • 1-Acetoxy-3,7-dimethyloct-6-ene
  • β-Citronellyl acetate
  • 8-Acetoxy-2,6-dimethyl-2-octene
  • dl-Citronellol acetate
  • (±)-Citronellyl acetate
  • NSC 4893
  • 3,7-Dimethyl-6-octen-1-yl acetate
  • β-Citronellol acetate
  • Cephrol acetate
  • O-Acetyl-β-citronellol

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

Leffingwell:Chirality or Article
3,7-dimethyloct-6-enyl acetate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:150-84-5
Pubchem (cid):9017
Pubchem (sid):134973237
Flavornet:150-84-5
Pherobase:View
Publications by PubMed
Toxicity of Zanthoxylum piperitum and Zanthoxylum armatum oil constituents and related compounds to Stomoxys calcitrans (Diptera: Muscidae).
Volatile constituents of Zosimia radians Boiss. and Hohen from Iran.
[Extraction and determination of volatile constituents in leaves of Eucalyptus citriodora].
Characteristic odor components of kumquat (Fortunella japonica Swingle) peel oil.
Sensory and instrumental evaluation of catnip (Nepeta cataria L.) aroma.
Character impact odorants of Citrus Hallabong [(C. unshiu Marcov x C. sinensis Osbeck) x C. reticulata Blanco] cold-pressed peel oil.
Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.).
Solid phase microextraction of volatile constituents from individual fresh Eucalyptus leaves of three species.
Volatile constituents of Trichothecium roseum.
Application of lipase immobilized on the biocompatible ternary blend polymer matrix for synthesis of citronellyl acetate in non-aqueous media: kinetic modelling study.
A new source of elemol rich essential oil and existence of multicellular oil glands in leaves of the Dioscorea species.
Flowery odor formation revealed by differential expression of monoterpene biosynthetic genes and monoterpene accumulation in rose (Rosa rugosa Thunb.).
Bioefficacy of acyclic monoterpenes and their saturated derivatives against the West Nile vector Culex pipiens.
TRP and ASIC channels mediate the antinociceptive effect of citronellyl acetate.
Immunotoxicity activity from the essential oils of coriander (Coriandrum sativum) seeds.
Improved activity and stability of Rhizopus oryzae lipase via immobilization for citronellol ester synthesis in supercritical carbon dioxide.
Fumigant toxicity of lemon eucalyptus oil constituents to acaricide-susceptible and acaricide-resistant Tetranychus urticae.
Anointing chemicals and hematophagous arthropods: responses by ticks and mosquitoes to citrus (Rutaceae) peel exudates and monoterpene components.
Production of citronellyl acetate in a fed-batch system using immobilized lipase. Scientific note.
Biochemical characterization of AtuD from Pseudomonas aeruginosa, the first member of a new subgroup of acyl-CoA dehydrogenases with specificity for citronellyl-CoA.
Enantioselective transacetylation of (R,S)-beta-citronellol by propanol rinsed immobilized Rhizomucor miehei lipase.
Optical resolution of racemic citronellol via a double coupling system in an interface bioreactor.
Influence of the number of repellent-treated and untreated food or water containers on intake by the European starling.
The essential oils from Zanthoxylum schinifolium pericarp induce apoptosis of HepG2 human hepatoma cells through increased production of reactive oxygen species.
Volatile ester formation in roses. Identification of an acetyl-coenzyme A. Geraniol/Citronellol acetyltransferase in developing rose petals.
Anticonflict effects of rose oil and identification of its active constituents.
A new double coupling system: synthesis of citronellyl acetate via transacetylation to citronellol from acetyl coenzyme A produced from glucose and free fatty acids.
Coupling of Metabolism and Bioconversion: Microbial Esterification of Citronellol with Acetyl Coenzyme A Produced via Metabolism of Glucose in an Interface Bioreactor.
[Studies on the chemical components and anti-tumour action of the volatile oils from Pelargonium graveoleus].
NTP Carcinogenesis Studies of Food Grade Geranyl Acetate (71% Geranyl Acetate, 29% Citronellyl Acetate) (CAS No. 105-87-3) in F344/N Rats and B6C3F1 Mice (Gavage Study).
Bio-degradation of acetates of geraniol, nerol & citronellol by P. incognita: isolation & identification of metabolites.
Effect of various essential oils isolated from Douglas fir needles upon sheep and deer rumen microbial activity.
Publications by J-Stage
The Essential Oils from Zanthoxylum schinifolium Pericarp Induce Apoptosis of HepG2 Human Hepatoma Cells through Increased Production of Reactive Oxygen Species
A New Double Coupling System: Synthesis of Citronellyl Acetate via Transacetylation to Citronellol from Acetyl Coenzyme A Produced from Glucose and Free Fatty Acids

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C12298
HMDB (The Human Metabolome Database):HMDB34160
FooDB:FDB013410
YMDB (Yeast Metabolome Database):YMDB01657
Export Tariff Code:2915.39.9000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 198.30574035645
Specific gravity @ 25 °C
Pounds per Gallon 7.347 to 7.431
Specific gravity @ 20 °C
Pounds per Gallon 7.364 to 7.431
Refractive Index 1.431 to 1.496 @ 20 °C
Boiling Point 119 to 121°C @ 15 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.05 mmHg @ 20 °C
Vapor Density 6.8
Flash Point TCC Value 103.33 °C TCC
logP (o/w) 4.22
Shelf life 24 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
fixed oils Yes
paraffin oil Yes
water, 5.686 mg/L @ 25 °C (est) Yes
propylene glycol No
glycerin No
Stability
antiperspirant Unspecified
bleach Unspecified
deo stick Unspecified
detergent perborate Unspecified
fabric softener Unspecified
hair spray Unspecified
hard surface cleaner Unspecified
non-discoloring Unspecified
shampoo Unspecified
soap Unspecified

Organoleptic Properties

Odor Type: Floral
floral, green, rose, fruity, citrus, woody, fruit tropical fruit, fatty, lemon, bois de rose, waxy, pear, apple
Odor strength medium
Substantivity 8 hour(s) at 100.00 %
Luebke, William tgsc, (1982) At 100.00 %. floral green rose fruity citrus woody tropical fruit
Mosciano, Gerard P&F 25, No. 6, 26, (2000) At 1.00 %. Floral, rosy, green, fatty, citrus lemon and bois de rose-like. Waxy pear and apple like on dry put
Flavor Type: Floral
floral, waxy, aldehydic, green, fruity, pear, apple
Mosciano, Gerard P&F 25, No. 6, 26, (2000) At 1.00 - 5.00 ppm. Floral, waxy, aldehydic, with green fruity nuances. Fruity pear and apple like
Can be used in apple, pear, banana and berry flavors. Floral

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi N - Irritant, Dangerous for the environment.
R 36/38 - Irritating to skin and eyes.
R 41 - Risk of serious damage to eyes.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Acute toxicity, Oral (Category 4), H302
GHS Label elements, including precautionary statements
Pictogramexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H302 - Harmful if swallowed
Precautionary statement(s)
P264 - Wash skin thouroughly after handling.
P270 - Do not eat, drink or smoke when using this product.
P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P330 - Rinse mouth.
P501 - Dispose of contents/ container to an approved waste disposal plant.
Human Experience:
4 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
gavage-rat LD50 [sex: M/F] 6800 mg/kg
(Calandra, 1971)

oral-rat LD50 6800 mg/kg
Food and Cosmetics Toxicology. Vol. 11, Pg. 1069, 1973.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for citronellyl acetate usage levels up to:
50.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 190.00 (μg/capita/day)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -9.70000
beverages(nonalcoholic): -3.40000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 6.90000600.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -4.20000
fruit ices: -4.20000
gelatins / puddings: 0.710003.70000
granulated sugar: --
gravies: --
hard candy: -7.50000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 6 (FGE.06): Straight-and branched-chain aliphatic unsatured primary alcohols, aldehydes, carboxylic acids, and esters from chemical groups 1 and 4
View page or View pdf

Flavouring Group Evaluation 6, Revision 1 (FGE.06Rev1) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Safety and efficacy of non-conjugated and accumulated unsaturated straight-chain and branched-chain, aliphatic primary alcohols, aldehydes, acids, acetals and esters belonging to chemical group 4 when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):150-84-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :9017
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3,7-dimethyloct-6-enyl acetate
Chemidplus:0000150845
RTECS:GE8750000 for cas# 150-84-5