Basic information
- CAS
59010-46-7- Standard SMILES
Cc1ccc(C(=O)CCC(=O)O)c(O)c1- InChIKey
VEMILKYHFUPAJA-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Names & identifiers
- Preferred name
- 4-(2-Hydroxy-4-methylphenyl)-4-oxobutanoic acid
- IUPAC
- 4-(2-hydroxy-4-methylphenyl)-4-oxobutanoic acid
Names & synonyms
4-(2-hydroxy-4-methylphenyl)-4-oxobutanoic acid59010-46-7RefChem:512499658-843-0MFCD011044334-(2-hydroxy-4-methyl-phenyl)-4-oxo-butanoic AcidSCHEMBL11581541VEMILKYHFUPAJA-UHFFFAOYSA-NAKOS0226492673-(2-Hydroxy-4-methylbenzoyl)propionic acidCS-0366270ST50998398
Show more names
4-(2-hydroxy-4-methylphenyl)-4-oxobutanoicacidF474585
Database identifiers
- CAS
59010-46-7- PubChem CID
- 3693881
- EC Number
- 658-843-0
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
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
H302 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
3 records
Compound notes
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