4-(2-Methoxyphenyl)butyric Acid
Basic information
- CAS
33209-75-5- Standard SMILES
COc1ccccc1CCCC(=O)O- InChIKey
DEOJMVLFGSPFIZ-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 4-(2-Methoxyphenyl)butyric Acid
- IUPAC
- 4-(2-methoxyphenyl)butanoic acid
- English name
- 4-(2-methoxyphenyl)butyric acid
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
4-(2-methoxyphenyl)butyric acidRefChem:512605835-736-94-(2-methoxyphenyl)butanoic Acid33209-75-54-(2-METHOXY-PHENYL)-BUTYRIC ACID2-Methoxy-benzenebutanoic acidMFCD00796491Benzenebutanoic acid,2-methoxy-SCHEMBL32648814-(2-methoxyphenyl)butanoicAcidDTXSID50399219
Show more names
Benzenebutanoic acid, 2-methoxy-
IBA20975AKOS000301528AS-60600SY234972DB-262562DB-348566CS-0215429M2926
Database identifiers
- CAS
33209-75-5- PubChem CID
- 4092372
- DTXSID
DTXSID50399219- EC Number
- 835-736-9
- Nikkaji
- J136.412J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 179
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 41 °C · 41 °C
- Boiling point
- 160 °C/3 · 160 °C/3 mmHg
- Density
- 1.116 · 1.116±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 4.76 · 4.76±0.10(Predicted)
- color
- White to Almost white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- HS Code
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 (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%)
Safety data
- hs_code
- 2916.39.7900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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