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(S)-citronellyl acetate

Chemical Structure

General Material Information

Preferred name (S)-citronellyl acetate
Trivial Name 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)-
Short Description (3S)-3,7-dimethyl-6-octen-1-yl acetate
Formula C12 H22 O2
CAS Number 67601-05-2
ECHA Number 266-767-0
FDA UNII 78RZL4H51H
Nikkaji Number J67.960G
xLogP3-AA 3.80 (est)
NMR Predictor External link
FDA Mainterm LAEVO-CITRONELLYL ACETATE
Synonyms
  • (3S)-(-)- citronellyl acetate
  • L- citronellyl acetate
  • laevo- citronellyl acetate
  • (-)-3,7-dimethyl oct-6-enyl acetate
  • (3S)-3,7-dimethyl-6-octen-1-ol acetate
  • (3S)-3,7-dimethyl-6-octen-1-yl acetate
  • [(3S)-3,7-dimethyloct-6-enyl] acetate
  • 6-octen-1-ol, 3,7-dimethyl-, acetate, (3S)-
  • [(3S)-3,7-dimethyloct-6-enyl] acetate
  • 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)-
  • 6-Octen-1-ol, 3,7-dimethyl-, acetate, (S)-
  • 6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)-
  • (S)-(-)-Citronellyl acetate
  • (-)-(S)-Citronellol acetate
  • (3S)-Citronellyl acetate
  • (S)-Citronellol acetate

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

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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
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2915.39.9090
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 198.30574035645
Specific gravity @ 25 °C
Pounds per Gallon 7.364 to 7.447
Refractive Index 1.441 to 1.445 @ 20 °C
Boiling Point 118 to 122°C @ 15 mm Hg
Boiling Point 258 to 259°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.01 mmHg @ 20 °C
Flash Point TCC Value 115.56 °C TCC
logP (o/w) 4.28
Solubility
alcohol Yes
water, 5.686 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Floral
fresh, fruity, bergamot, rose, sweet
Odor strength medium
Substantivity 8 hour(s) at 100.00 %
Luebke, William tgsc, (1988) At 100.00 %. fresh fruity rose bergamot rose sweet
Flavor Type: Floral
floral, green, waxy, apple, fruity, pear, soapy
Luebke, William tgsc, (1988) Floral green waxy apple fruity pear soapy

Occurrences

Safety Information

Safety information

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)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 6800 mg/kg
Extensively used in perfumery. Gives a fresh-rosy, fruity odor to many floral compositions from geranium to muguet.

Dermal Toxicity:
skin-rabbit LD50 > 2000 mg/kg
Extensively used in perfumery. Gives a fresh-rosy, fruity odor to many floral compositions from geranium to muguet.

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 (S)-citronellyl acetate usage levels up to:
15.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 190.00 (μg/capita/day)

Safety references

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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):67601-05-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6999975
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
[(3S)-3,7-dimethyloct-6-enyl] acetate
Chemidplus:0067601052