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Basic information
- CAS
81397-67-3- Standard SMILES
CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\C)C(=O)O- InChIKey
VBBXZFLAYWAXSK-HYJCDKNOSA-N- Molecular formula
- C17H24O4
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.16745925
Overview
Acetoxyvalerenic Acid has been reported in Valeriana officinalis with data available.
Names & identifiers
- Preferred 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
- IUPAC
- (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
Names & synonyms
C17H24O4(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 acid81397-67-3(E)-3-((1R,4S,7R,7aR)-1-Acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylacrylic acid[1R-[1alpha,4alpha(E),7beta,7aalpha]]-3-[1-(Acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid; Acetylvalerenolic acid; Acetoxyvalerenic acidacetoxy-valerenic acidMEGxp0_001456orb1296984orb3140840CHEMBL1401208SCHEMBL29390738ACon1_000243
Show more names
HY-N9414MFCD03093738TN6767AKOS040763671FS-6842NCGC00091920-01NCGC00091920-02NCGC00091920-03
Database identifiers
- CAS
81397-67-3- PubChem CID
- 6537490
- DTXSID
DTXSID3033145
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 515
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.9% (2 of 69) of reports.
Warning
H400 (97.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 69 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (97.1%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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