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acetoxyvalerenic acid
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

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Name:(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CAS Number: 81397-67-3Picture of molecule3D/inchi
XlogP3-AA:2.70 (est)
Molecular Weight:292.37508000
Formula:C17 H24 O4
BioActivity Summary:listing
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:
Appearance:colorless clear viscous liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 427.00 °C. @ 760.00 mm Hg (est)
Flash Point: 302.00 °F. TCC ( 150.30 °C. ) (est)
logP (o/w): 4.106 (est)
Shelf Life: 12.00 month(s) or longer if stored properly.
Storage:refrigerate in tightly sealed containers.
Soluble in:
 alcohol
 water
 water, 4.416 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor Strength:none
Odor Description:at 100.00 %. odorless
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Acetoxyvalerenic acid 95%
Carbosynth
For experimental / research use only.
Acetoxyvalerenic Acid
ExtraSynthese
For experimental / research use only.
Acetoxyvalerenic Acid (HPLC) ≥90%
Santa Cruz Biotechnology
For experimental / research use only.
Acetoxy valerenic acid
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
 
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 acetoxyvalerenic acid usage levels up to:
 not for fragrance use.
 
Recommendation for acetoxyvalerenic acid 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 :6537490
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Chemidplus:0081397673
 
References:
 (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6537490
Pubchem (sid):135088109
 
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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB35687
FooDB:FDB014404
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 valerian
Search Trop Picture
 
Synonyms:
(2E)-3-[(1R,4S,7R,7aR)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid
3-(1-(acetyl oxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-2-propenoic acid
 acetyl valerenolic acid
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
(2E)-3-[(1R,4S,7R,7aR)-1-(acetyloxy)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
 acetylvalerenolic acid
2-propenoic acid, 3-[(1R,4S,7R,7aR)-1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-
 

Articles:

PubMed:NF-kappaB modulators from Valeriana officinalis
PubMed:Transport of a GABAA receptor modulator and its derivatives from Valeriana officinalis L. s. l. across an in vitro cell culture model of the blood-brain barrier
PubMed:Quality Control of Valerianae Radix by Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) Spectroscopy
PubMed:Pharmacokinetics of valerenic acid after single and multiple doses of valerian in older women
PubMed:Preserved pharmacological activity of hepatocytes-treated extracts of valerian and St. John's wort
PubMed:Modulation of GABAA receptors by valerian extracts is related to the content of valerenic acid
PubMed:In vitro activity of commercial valerian root extracts against human cytochrome P450 3A4
PubMed:Cytotoxic potential of valerian constituents and valerian tinctures
PubMed:[Inhibition of gamma-aminobutyric acid catabolism by valerenic acid derivatives]
 
Notes:
oplopanone type saturated indene. oplopanone type saturated indene. Constit. of Valeriana officinalis (valerian)
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