4,4'-Dimethylenebis(methyl benzoate)
Basic information
- CAS
797-21-7- Standard SMILES
COC(=O)c1ccc(CCc2ccc(C(=O)OC)cc2)cc1- InChIKey
VCKIQSATAZPKJV-UHFFFAOYSA-N- Molecular formula
- C18H18O4
- Average molar mass
- 298.3 g/mol
- Monoisotopic mass
- 298.12050905
Names & identifiers
- Preferred name
- 4,4'-Dimethylenebis(methyl benzoate)
- IUPAC
- methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate
- English name
- Benzoic acid, 4,4'-(1,2-ethanediyl)bis-, dimethyl ester
- Molecular formula
- C18H18O4
- Molecular weight
- 298.33312
Names & synonyms
4,4'-DIMETHYLENEBIS(METHYL BENZOATE)RefChem:506677651-445-8Dimethyl 4,4'-ethylenedibenzoate797-21-7Dimethyl 4,4'-(ethane-1,2-diyl)dibenzoatemethyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoateSCHEMBL70185Benzoic acid, 4,4'-(1,2-ethanediyl)bis-, dimethyl esterDTXSID00343621VCKIQSATAZPKJV-UHFFFAOYSA-NAKOS024322221
Show more names
10.14272/VCKIQSATAZPKJV-UHFFFAOYSA-N.1doi:10.14272/VCKIQSATAZPKJV-UHFFFAOYSA-N.1Z3243688859
Database identifiers
- CAS
797-21-7- PubChem CID
- 590963
- DTXSID
DTXSID00343621- EC Number
- 651-445-8
- Nikkaji
- J802.815J
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 327
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
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
H400 (100%): 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H410
- Precautionary statements
- P273-P391-P501
Suppliers
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Related reactions
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Compound notes
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