ambrein
 
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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(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 (Click)
CAS Number: 473-03-0Picture of molecule
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
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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
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Organoleptic Properties:
Odor Type: amber
Odor Strength: medium
 ambergris  labdanum  amber  woody  
Odor Description:
at 100.00 %. 
ambergris labdanum
Luebke, William tgsc, (1988)
Substantivity: 400 Hour(s)
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
Ernesto Ventós
AMBREINE FIRMENICH 039658
Odor: AMBER NOTE
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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
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Safety in Use Information:
Category: cosmetic and fragrance agents
 
Recommendation for ambrein flavor usage levels up to:
 not for flavor use.
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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
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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
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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
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Potential Blenders and core components note
 
For Odor
amber
(Z)-abienolFL/FR
 amber naphthofuranFL/FR
 amber specialtyFR
alpha-ambrinolFL/FR
 ambroxideFL/FR
 cistus ladaniferus absolute resinFL/FR
 cistus ladaniferus resinoidFR
 labdanum oilFL/FR
balsamic
 abies alba needle oilFL/FR
 hexyl benzoateFL/FR
 linalyl cinnamateFL/FR
 opoponax oil (balsamodendron kafal)FL/FR
 peru balsam oilFL/FR
 tolu balsamFL/FR
caramellic
 immortelle absoluteFL/FR
citrus
 lemon oil c.p. californiaFL/FR
bitter orange peel oil brazilFL/FR
floral
 acetophenoneFL/FR
 cananga oilFL/FR
abrialis lavandin oilFL/FR
 orris rhizome absolute (iris pallida)FL/FR
fruity
(E)-alpha-damasconeFL/FR
herbal
 acorus calamus root oilFR
 anthemis nobilis flower oil romanFL/FR
 canarium luzonicum oilFL/FR
 clary sage oil franceFL/FR
 herbal undecanoneFR
 hexyl salicylateFL/FR
 lavender absolute bulgariaFL/FR
 myrtle oilFL/FR
 rosemary oil spainFL/FR
leathery
 castoreum absoluteFL/FR
phenolic
 methyl benzoateFL/FR
spicy
 allspice berry oilFL/FR
 elettaria cardamomum seed oilFL/FR
 ginger root oil chinaFL/FR
 laurus nobilis leaf oilFL/FR
 turmeric root oil chinaFL/FR
terpenic
 cypress leaf oilFR
 frankincense oilFL/FR
 juniperus communis fruit oilFL/FR
tonka
 deertongue absoluteFR
 flouve absoluteFR
 melilot absoluteFR
woody
 cedarwood oil virginiaFR
 cedryl methyl etherFR
 cistus ladaniferus gumFR
 cistus twig/leaf absoluteFR
 labdanum concreteFR
 labdanum ethanoneFR
 methyl cedryl ketoneFL/FR
 patchouli oilFL/FR
 sandalwood oilFL/FR
 sclareolideFL/FR
 
For Flavor
 
No flavor group found for these
 amber naphthofuranFL/FR
alpha-ambrinolFL/FR
 ambroxideFL/FR
 hexyl salicylateFL/FR
 laurus nobilis leaf oilFL/FR
amber
 cistus ladaniferus absolute resinFL/FR
 labdanum oilFL/FR
balsamic
 opoponax oil (balsamodendron kafal)FL/FR
 peru balsam oilFL/FR
 tolu balsamFL/FR
citrus
 lemon oil c.p. californiaFL/FR
floral
 cananga oilFL/FR
fruity
(E)-alpha-damasconeFL/FR
 linalyl cinnamateFL/FR
bitter orange peel oil brazilFL/FR
green
 canarium luzonicum oilFL/FR
 immortelle absoluteFL/FR
herbal
 anthemis nobilis flower oil romanFL/FR
 clary sage oil franceFL/FR
abrialis lavandin oilFL/FR
 lavender absolute bulgariaFL/FR
 rosemary oil spainFL/FR
leathery
 castoreum absoluteFL/FR
phenolic
 methyl benzoateFL/FR
powdery
 acetophenoneFL/FR
spicy
 allspice berry oilFL/FR
 elettaria cardamomum seed oilFL/FR
 ginger root oil chinaFL/FR
 myrtle oilFL/FR
 turmeric root oil chinaFL/FR
sweet
 hexyl benzoateFL/FR
 orris rhizome absolute (iris pallida)FL/FR
terpenic
 abies alba needle oilFL/FR
 juniperus communis fruit oilFL/FR
woody
(Z)-abienolFL/FR
 frankincense oilFL/FR
 methyl cedryl ketoneFL/FR
 patchouli oilFL/FR
 sandalwood oilFL/FR
 sclareolideFL/FR
 
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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
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Occurrence (nature, food, other): note
 ambergris
Search  Picture
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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))-
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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].
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