Basic information
- CAS
34874-76-5- Standard SMILES
COC(=O)c1c(C)c(C=O)c(O)c(C)c1O- InChIKey
STPHTBJNRRRPNU-UHFFFAOYSA-N- Molecular formula
- C11H12O5
- Average molar mass
- 224.21 g/mol
- Monoisotopic mass
- 224.06847348
Names & identifiers
- Preferred name
- Benzoic acid, 3-formyl-4,6-dihydroxy-2,5-dimethyl-, methyl ester
- IUPAC
- methyl 5-formyl-2,4-dihydroxy-3,6-dimethylbenzoate
- English name
- 3-Formyl-4,6-dihydroxy-2,5-dimethylbenzoic acid methyl ester
- Molecular formula
- C11H12O5
- Molecular weight
- 224.21
Names & synonyms
34874-76-5Benzoic acid, 3-formyl-4,6-dihydroxy-2,5-dimethyl-, methyl esterDTXSID20344357RefChem:327221DTXCID80295432Methyl 3-formyl-4,6-dihydroxy-2,5-dimethylbenzoateSTPHTBJNRRRPNU-UHFFFAOYSA-N3-Formyl-4,6-dihydroxy-2,5-dimethylbenzoic acid methyl esterMethyl 3-formyl-4,6-dihydroxy-2,5-dimethylbenzoate #
Database identifiers
- CAS
34874-76-5- PubChem CID
- 596182
- DTXSID
DTXSID20344357- Nikkaji
- J104.592J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 278
Physicochemical properties
- Melting point
- 111 · 111-112 °C
- Boiling point
- 422.2 · 422.2±45.0 °C(Predicted)
- Density
- 1.331 · 1.331±0.06 g/cm3(Predicted)
- pka
- 6.84 · 6.84±0.33(Predicted)
Chemistry & industry
Suppliers2 total
河南利恩化工产品有限公司0371-63357898 15378766539 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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