Dimecrotic Acid
Basic information
- CAS
54283-64-6- Standard SMILES
COc1ccc(/C(C)=C/C(=O)O)c(OC)c1- InChIKey
VNLOISSPTMDCIF-SOFGYWHQSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Overview
Dimecrotic acid is a member of cinnamic acids.
Names & identifiers
- Preferred name
- Dimecrotic Acid
- IUPAC
- (E)-3-(2,4-dimethoxyphenyl)but-2-enoic acid
Names & synonyms
Dimecrotic acid7706-67-4DimecroateAcido dimecroticoAcide dimecrotriqueAcidum dimecroticumDimecrotic acid [INN:DCF]2,4-Dimethoxy-beta-methylcinnamic acidMolnia (TN)2,4-Dimethoxu-beta-methylzimtsaeure2,4-Dimethoxu-beta-methylzimtsaeure [IUPAC]DTXCID80809957
Show more names
DTXSID1057826Acide dimecrotique2,4-Dimethoxu-beta-methylzimtsaeure (IUPAC)2,4-DIMETHOXY-.BETA.-METHYLCINNAMIC ACIDRefChem:587993616-433-954283-64-6Dimecrotate
Database identifiers
- CAS
54283-64-6、7706-67-4- PubChem CID
- 6445007
- ChEMBL
CHEMBL2106711、CHEMBL3560432- ChEBI
CHEBI:134913- EC Number
- 616-433-9
- Nikkaji
- J8.964H
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 272
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 CategoriesAcute Tox. 4 (33.3%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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