EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

valerenal
2-propenal, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4a(E),7b,7aa))-

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Name:(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
CAS Number: 4176-16-3Picture of molecule3D/inchi
Nikkaji Web:J14.797D
XlogP3-AA:3.20 (est)
Molecular Weight:218.33954000
Formula:C15 H22 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
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 325.00 to 327.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.000222 mmHg @ 25.00 °C. (est)
Flash Point: 316.00 °F. TCC ( 157.78 °C. )
logP (o/w): 5.241 (est)
Soluble in:
 alcohol
 water, 2.648 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Valerenal
 
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:
natural substances and extractives
Recommendation for valerenal usage levels up to:
 not for fragrance use.
 
Recommendation for valerenal flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6440942
National Institute of Allergy and Infectious Diseases:Data
(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
Chemidplus:0004176163
 
References:
 (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6440942
Pubchem (sid):135115966
 
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):HMDB35786
FooDB:FDB014536
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 valerian root oil @ 0.4-12.4%
Data GC Search Trop Picture
 
Synonyms:
(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
(4S-(4alpha(E),7beta,7aalpha))-3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-2-propenal
2-propenal, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4a(E),7b,7aa))-
 

Articles:

PubMed:Revised structures of nardal and nardin: identity with valerenal and valerenic acid.
PubMed:Composition of essential oils in subterranean organs of three species of Valeriana L.
PubMed:NF-kappaB modulators from Valeriana officinalis.
PubMed:Essential oil of Valeriana officinalis L. cultivars and their antimicrobial activity as influenced by harvesting time under commercial organic cultivation.
PubMed:[Der Einfluss von Valerenal und Valerensäuren aus Valeriana officinalis auf die Aktivität von Ratten und den Dopamin-Metabolismus im Rattengehirn.]
PubMed:Pharmacological screening of valerenal and some other components of essential oil of Valeriana officinalis.
 
Notes:
component of essential oil of valeriana officinalis. Constit. of Valeriana officinalis (valerian)
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