valeranone
(4aR,7S,8aS)-7-isopropyl-4a,8a-dimethyl decalin-1-one
 
Notes:
isolated from nardostachys yatamansi.
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(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (Click)
CAS Number: 55528-90-0Picture of molecule
Nikkaji Web: J14.836I
XlogP3-AA: 4.40 (est)
Molecular Weight: 222.37142000
Formula: C15 H26 O
NMR Predictor: Predict (works with chrome or firefox)
Category: natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
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Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
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Physical Properties:
Assay: 92.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 287.00 to  288.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.002000 mm/Hg @ 25.00 °C. (est)
Flash Point: 248.00 °F. TCC ( 120.00 °C. )
logP (o/w): 4.434 (est)
Soluble in:
 alcohol
 water, 3.101 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
  
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Cosmetic Information:
None found
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Suppliers:
 None found
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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
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Safety in Use Information:
Category: natural substances and extractives
Recommendation for valeranone usage levels up to:
 not for fragrance use.
 
Recommendation for valeranone flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 171455
National Institute of Allergy and Infectious Diseases: Data
 (4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
Chemidplus: 0055528900
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References:
 (4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 171455
Pubchem (sid): 135126933
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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
CHEBI: View
KEGG (GenomeNet): C16813
HMDB (The Human Metabolome Database): HMDB36421
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
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 juniper berry oil @ 0.20%
Data  GC  Search Trop  Picture
 nardostachys yatamansi
Search Trop  Picture
 valerian root oil @ 0.5-8.2%
Data  GC  Search Trop  Picture
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Synonyms:
(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
(4aalpha,7beta,8aalpha)-octahydro-4a,8a-dimethyl-7-(1-methyl ethyl)-1(2H)-naphthalenone
(4aR,7S,8aS)-7-isopropyl-4a,8a-dimethyl decalin-1-one
 yatamanson
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Articles:
PubMed: Essential oil composition and in vivo volatiles emission by different parts of Coleostephus myconis capitula.
PubMed: Kanokonyl acetate-rich Indian valerian from northwestern Himalaya.
PubMed: Sesquiterpenoids from Valeriana tangutica.
PubMed: Comparative study on volatile components of Nardostachys rhizome.
PubMed: Compositional diversity of terpenoids in the Himalayan Valeriana genera.
PubMed: DFT and NMR parameterized conformation of valeranone.
PubMed: Essential oil of Valeriana officinalis L. cultivars and their antimicrobial activity as influenced by harvesting time under commercial organic cultivation.
PubMed: Antispasmodic effects of valeriana compounds: an in-vivo and in-vitro study on the guinea-pig ileum.
PubMed: [Isolation and pharmacodynamic activity of the sesquiterpene valeranone from Nardostachys jatamansi DC].
PubMed: Clinical trial of jatamansone (syn: Valeranone) in hyperkinetic behaviour disorders.
PubMed: [Conformation of valeranone and derivatives].
PubMed: The stereospecific introduction of a vicinally functionalized angular methyl group. A synthesis of l-valeranone.
PubMed: Structure and absolute configuration of valeranone.
PubMed: Conformation of valeranone and derivatives.
PubMed: STRUCTURE OF VALERANONE.
PubMed: Antileishmanial and cytotoxic compounds from Valeriana wallichii and identification of a novel nepetolactone derivative.
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