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General Material Information

Preferred name guaiyl butyrate
Trivial Name 1-Methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl butanoate
Short Description (3S-(3a,5a,8a))-1-methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethylazulen-5-yl)ethyl butyrate
Formula C19 H32 O2
CAS Number 73003-91-5
ECHA Number 277-213-2
FDA UNII BXX9GGI596
Nikkaji Number J195.365F
xLogP3-AA 4.50 (est)
NMR Predictor External link
Synonyms
  • butanoic acid 1-methyl-1-((3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl) ethyl ester
  • butanoic acid, 1-methyl-1-((3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl)ethyl ester
  • 2-((3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl) propan-2-yl butanoate
  • 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
  • guaiol butyrate
  • (3S-(3alpha,5alpha,8alpha))-1-methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl azulen-5-yl) ethyl butyrate
  • (3S-(3a,5a,8a))-1-methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethylazulen-5-yl)ethyl butyrate
  • 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
  • Butanoic acid, 1-methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl ester
  • Butanoic acid, 1-methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl)ethyl ester, [3S-(3α,5α,8α)]-
  • 1-Methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl butanoate

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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:2915.60.0000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 292.46243286133
Specific gravity @ 25 °C
Pounds per Gallon
Vapor Pressure 1.6E-5 mmHg @ 25 °C
Flash Point TCC Value 103.89 °C TCC
logP (o/w) 6.793 est
Solubility
alcohol Yes
water, 0.009096 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Balsamic
rose, plum, animal, balsamic, woody
General comment At 100.00 %. rose plum animal balsamic woody
Flavor Type: Fruity
plum, fruity
General comment Plum

Potential Uses

Applications
Odor purposes Animal, Birch tar, Castoreum, Civet, Date, Heather, Leather, Plum, Tobacco
Flavoring purposes Birch tar

Safety Information

Safety information

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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
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 guaiyl butyrate usage levels up to:
8.0000 % in the fragrance concentrate.
Recommendation for guaiyl butyrate flavor usage levels up to:
not for flavor use.

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):73003-91-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :175381
National Institute of Allergy and Infectious Diseases:Data
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
Chemidplus:0073003915