4-(2-Methylpropoxy)benzoic acid
Basic information
- CAS
30762-00-6- Standard SMILES
CC(C)COc1ccc(C(=O)O)cc1- InChIKey
WTIHDAFXKHTFEG-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 4-(2-Methylpropoxy)benzoic acid
- IUPAC
- 4-(2-methylpropoxy)benzoic acid
- English name
- 4-Isobutoxy-benzoic acid
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
4-(2-methylpropoxy)benzoic acidRefChem:512669673-248-64-Isobutoxybenzoic acid30762-00-64-Isobutoxy-benzoic acidMFCD01993659Benzoic acid, 4-(2-methylpropoxy)-p-isobutoxybenzoic acidZINC280951F3146-00104-Isobutoxybenzoicacid
Show more names
OTAVA-BB BB7216508200
4ISOBUTOXYBENZOICACIDASISCHEM T311314-(2-methylpropoxy)benzoateAKOS BBB/259SCHEMBL834902AKOS BB-8613SCHEMBL8730131CC(COc1ccc(cc1)C(=O)O)C
Database identifiers
- CAS
30762-00-6- PubChem CID
- 460689
- DTXSID
DTXSID30332725- EC Number
- 673-248-6
- Nikkaji
- J3.450.366D
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
1 records
Compound notes
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