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ambrein

Chemical Structure

General Material Information

Preferred name ambrein
Trivial Name (1R,2R,4aS,8aS)-1-[(3E)-6-[(1S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]decahydro-2,5,5,8a-tetramethyl-2-naphthalenol
Formula C30 H52 O
CAS Number 473-03-0
ECHA Number 207-460-3
FDA UNII 1N9JB373FJ
Beilstein Number 3655411
xLogP3-AA 9.60 (est)
NMR Predictor External link
Synonyms
  • (E)- ambra-13,18(28)-dien-8-ol
  • trans- ambra-13,18(28)-dien-8-ol
  • ambra-13,18(28)-dien-8-ol
  • (1R,2R,4aS,8aS)- 1-((3E)-6-((1S)-2,2-dimethyl-6-methylene cyclohexyl)-4-methyl-3-hexenyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-2-naphthalenol
  • 1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methylhex-3-enyl)decahydro-2,5,5,8a-tetramethyl-2-naphthol
  • (2R,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
  • 2-naphthalenol, 1-((3E)-6-((1S)-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-
  • 2-naphthalenol, 1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-, (1g-(1a(E(S)),2b,4ab,8aa))-
  • 2-naphthalenol, decahydro-1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)-2,5,5,8a-tetramethyl-, (1R-(1-a(E(S*)),2-b,4a-b,8a-a))-
  • (2R,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
  • 2-Naphthalenol, 1-[(3E)-6-[(1S)-2,2-dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-
  • 2-Naphthalenol, 1-[6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl]decahydro-2,5,5,8a-tetramethyl-, [1R-[1α[E(S*)],2β,4aβ,8aα]]-
  • Ambra-13,18(28)-dien-8-ol, (E)-
  • (1R,2R,4aS,8aS)-1-[(3E)-6-[(1S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]decahydro-2,5,5,8a-tetramethyl-2-naphthalenol
  • (+)-Ambrein
  • (1R,2R,4AS,8aS)-1-((E)-6-((S)-2,2-dimethyl-6-methylenecyclohexyl)-4-methylhex-3-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

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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
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 428.74365234375
Boiling Point 495 to 496°C @ 760 mm Hg
Flash Point TCC Value 221.67 °C TCC
logP (o/w) 11.68
Solubility
alcohol Yes
water, 6.895e-007 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Amber
ambergris, labdanum, amber, woody
Odor strength medium
Substantivity 400 hour(s) at 100.00 %
Luebke, William tgsc, (1988) At 100.00 %. amber ambergris labdanum woody

Occurrences

Potential Uses

Applications
Odor purposes Abronia , Acacia , Aldehydic , Amber , Ambergris , Animal , Balsam , Chypre , Fern , Juniper , Lavender , Leather , Narcissus , Sandalwood , Tobacco , Verbena , Violet , Woody
Other purposes Fixer
Cosmetic purposes Perfuming agents

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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:
intraperitoneal-mouse LD50 7500 mg/kg
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Japanese Journal of Pharmacology. Vol. 60, Pg. 67, 1992.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
cosmetic 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 ambrein 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):473-03-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6433191
National Institute of Allergy and Infectious Diseases:Data
(2R,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Chemidplus:0000473030