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BT
 

ambrein

Sponsors

Name: (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
CAS Number: 473-03-0Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 207-460-3
Beilstein Number: 3655411
XlogP3-AA: 9.60 (est)
Molecular Weight: 428.74364000
Formula: C30 H52 O
NMR Predictor: Predict (works with chrome or firefox)
Category: cosmetic and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
 
Physical Properties:
Appearance: brown solid (est)
Assay: 96.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 495.00 to 496.00 °C. @ 760.00 mm Hg
Flash Point: 431.00 °F. TCC ( 221.67 °C. )
logP (o/w): 11.680
Soluble in:
 alcohol
 water, 6.895e-007 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: amber
Odor Strength: medium
Substantivity: 400 hour(s) at 100.00 %
 ambergris labdanum amber woody
Odor Description:
at 100.00 %.
ambergris labdanum
Luebke, William tgsc, (1988)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
BOC Sciences
For experimental / research use only.
1-(6-(2,2-Dimethyl-6-methylenecyclohexyl)-4-methylhex-3-enyl)decahydro-2,5,5,8a-tetramethyl-2-naphthol
Ernesto Ventós
AMBREINE FIRMENICH 039658
Odor: AMBER NOTE
 
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
 
Recommendation for ambrein flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
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
 
References:
 (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
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 473-03-0
Pubchem (cid): 6433191
Pubchem (sid): 134975669
 
Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (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
RSC Learn Chemistry: View
 
Potential Blenders and core components note
For Odor
amber
amber specialty
FR
cistus ladaniferus resinoid
FR
herbal
acorus calamus root oil
FR
herbal undecanone
FR
terpenic
cypress leaf oil
FR
tonka
deertongue absolute
FR
flouve absolute
FR
melilot absolute
FR
woody
cedarwood oil virginia
FR
cedryl methyl ether
FR
cistus ladaniferus gum
FR
cistus twig/leaf absolute
FR
labdanum concrete
FR
labdanum ethanone
FR
For Flavor
 
Potential Uses:
 abroniaFR
 acacia cassie farnesianaFR
 aldehydicFR
 amberFR
 ambergrisFR
 animalFR
 balsamFR
 chypreFR
 fern fougereFR
 fixer 
 juniperFR
 lavenderFR
 leatherFR
 narcissus narcisseFR
 sandalwoodFR
 tobaccoFR
 verbenaFR
 violetFR
 woodyFR
 
Occurrence (nature, food, other): note
 ambergris
Search PMC Picture
 
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))-
 

Articles:

PubMed: Cyclization of squalene from both termini: identification of an onoceroid synthase and enzymatic synthesis of ambrein.
PubMed: Evaluation of ambrein and epicoprostanol for their antioxidant properties: protection against adriamycin-induced free radical toxicity.
PubMed: Chemical transformation and biological activities of ambrein, a major product of ambergris from Physeter macrocephalus (sperm whale).
PubMed: Aphrodisiacs past and present: a historical review.
PubMed: [Chemical constituents in aerial part of Ampelopsis grossedentata(Hand.-Mazz.) W.T. Wang].
PubMed: Effect of ambrein on smooth muscle responses to various agonists.
PubMed: Effect of ambrein, a major constituent of ambergris, on masculine sexual behavior in rats.
PubMed: A study of ambrein treatment for the evaluation of change in plasma biochemical parameters in rats.
PubMed: Studies on the mode of action of ambrein as a new antinociceptive compound.
PubMed: Effect of ambrein on blood glucose levels of rats.
PubMed: Chemical investigation of the internal secretion of the sperm blue whale.
PubMed: [Not Available].
 
Notes:
a degraded triterpene; ambrein, cholesterol and benzoic acid are major components of ambergris; from intestinal secretion of sperm blue whale (pyseter carodon).
 
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