Butyl 3-methylbenzoate
Basic information
- CAS
6640-77-3- Standard SMILES
CCCCOC(=O)c1cccc(C)c1- InChIKey
KECCQYFSODJESB-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- Butyl 3-methylbenzoate
- IUPAC
- butyl 3-methylbenzoate
Names & synonyms
butyl 3-methylbenzoateRefChem:571662854-627-76640-77-3Benzoic acid, 3-methyl-, butyl esterbutyl3-methylbenzoateButyl m-toluate3-Methylbenzoic acid butyl esterBUTYL META TOLUATESCHEMBL6057169SCHEMBL8480419SCHEMBL30285808
Show more names
DTXSID20216626KECCQYFSODJESB-UHFFFAOYSA-NGAA64077NSC17900NSC 17900NSC-17900DB-165958G53653
Database identifiers
- CAS
6640-77-3- PubChem CID
- 138797
- DTXSID
DTXSID20216626- EC Number
- 854-627-7
- Nikkaji
- J47.847D
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 177
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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