Methyl 3-(4-tert-butylphenyl)propanoate
Basic information
- CAS
1211-99-0- Standard SMILES
COC(=O)CCc1ccc(C(C)(C)C)cc1- InChIKey
RXJDVUHKLZDHGD-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Names & identifiers
- Preferred name
- Methyl 3-(4-tert-butylphenyl)propanoate
- IUPAC
- methyl 3-(4-tert-butylphenyl)propanoate
- English name
- 3-(4-tert-Butylbenzene)propionic acid, methyl ester
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
1211-99-0Methyl 3-(4-tert-butylphenyl)propanoateDTXSID80622582RefChem:354708DTXCID105733363-(4-tert-Butylbenzene)propionic Acid, Methyl EsterBenzenepropanoic acid, 4-(1,1-dimethylethyl)-, methyl esterMFCD18399684SCHEMBL2008590AKOS030255601Methyl3-(4-tert-butylphenyl)propanoateSY218069
Show more names
Methyl 4-(1,1-dimethylethyl)benzenepropanoate4-(1,1-DiMethylethyl)benzenepropanoic Acid Methyl Ester
Methyl 3-[4-(tert-Butyl)phenyl]propanoateCS-0245840EN300-312198G29594
Database identifiers
- CAS
1211-99-0- PubChem CID
- 22119033
- DTXSID
DTXSID80622582- EC Number
- 987-248-1
- Nikkaji
- J2.404.903E
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
- 16
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Melting point
- 35 · 35-36°C
- Boiling point
- 160 · 160-165 °C(Press: 30 Torr)
- Density
- 0.977 · 0.977±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- Off-White to Pale Beige
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%)
Suppliers
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Related reactions
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Compound notes
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