Basic information
- CAS
68963-18-8- Standard SMILES
CC(=O)OC=CC(C)=COC(C)=O- InChIKey
GJTMBEFCTBJFIH-UHFFFAOYSA-N- Molecular formula
- C9H12O4
- Average molar mass
- 184.19 g/mol
- Monoisotopic mass
- 184.07355886
Names & identifiers
- Preferred name
- 1,3-Butadiene-1,4-diol, 2-methyl-, 1,4-diacetate
- IUPAC
- (4-acetyloxy-3-methylbuta-1,3-dienyl) acetate
Names & synonyms
68963-18-81,3-Butadiene-1,4-diol, 2-methyl-, 1,4-diacetateRefChem:2181492-methyl-1,4-diacetoxy-buta-1,3-dieneSCHEMBL10751922DTXSID601237371NS00090861
Database identifiers
- CAS
68963-18-8- PubChem CID
- 104348
- DTXSID
DTXSID601237371- EC Number
- 273-419-1
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 250
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Related reactions
1 records
Compound notes
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