Basic information
- CAS
54889-98-4- Standard SMILES
CC(=O)OCOc1ccc(C(C)(C)C)cc1- InChIKey
SAUOVKUFPXZKPY-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.12559443
Names & identifiers
- Preferred name
- p-(tert-Butyl)phenoxymethanol, acetate
- IUPAC
- (4-tert-butylphenoxy)methyl acetate
- English name
- (4-tert-Butylphenoxy)methanol acetate
- Molecular formula
- C13H18O3
- Molecular weight
- 222.28
Names & synonyms
54889-98-4P-(TERT-BUTYL)PHENOXYMETHANOL, ACETATEDTXSID40203376RefChem:367554DTXCID40125867(4-tert-Butylphenoxy)methyl acetateMethanol, [4-(1,1-dimethylethyl)phenoxy]-, acetate(4-tert-Butylphenoxy)methanol acetateSAUOVKUFPXZKPY-UHFFFAOYSA-N(4-tert-Butylphenoxy)methyl acetate #DB-310024Methanol, 1-[4-(1,1-dimethylethyl)phenoxy]-, 1-acetate
Database identifiers
- CAS
54889-98-4- PubChem CID
- 41220
- DTXSID
DTXSID40203376- Nikkaji
- J102.810C
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 307.8 · 307.8±35.0 °C(Predicted)
- Density
- 1.026 · 1.026±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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