Basic information
- CAS
53101-69-2- Standard SMILES
CC(=O)CCc1c(C)c(OC(C)=O)c(C)c(C)c1OC(C)=O- InChIKey
ZLPIWEHMRPAXFS-UHFFFAOYSA-N- Molecular formula
- C17H22O5
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.1467238
Names & identifiers
- Preferred name
- 2-Butanone, 4-[2,5-bis(acetyloxy)-3,4,6-trimethylphenyl]-
- IUPAC
- [4-acetyloxy-2,3,6-trimethyl-5-(3-oxobutyl)phenyl] acetate
- English name
- DIACETOXYCUMOLONE 96
- Molecular formula
- C17H22O5
- Molecular weight
- 306.35
Names & synonyms
2-Butanone, 4-[2,5-bis(acetyloxy)-3,4,6-trimethylphenyl]-4-(2,5-Bis(acetyloxy)-3,4,6-trimethylphenyl)-2-butanone4-[2,5-Bis(acetyloxy)-3,4,6-trimethylphenyl]-2-butanoneDTXSID90688272-Butanone, 4-(2,5-bis(acetyloxy)-3,4,6-trimethylphenyl)-RefChem:257818DTXCID504135853101-69-22,3,5-trimethyl-6-(3-oxobutyl)-1,4-phenylene diacetate[4-acetyloxy-2,3,6-trimethyl-5-(3-oxobutyl)phenyl] acetate5404-83-14-(2,5-diacetoxy-3,4,6-trimethylphenyl)-butan-2-one
Show more names
DIACETOXYCUMOLONE 964-[2,5-bis(acetyloxy)-3,4,6-trimethylphenyl]-2-butanon
SCHEMBL10383779AKOS0159134324-(2,5-diacetoxy-3,4,6-tri-methylphenyl)butan-2-one(+/-)-4-(2,5-diacetoxy-3,4,6-trimethylphenyl)butan-2-one(+/-)-4-(2,5-diacetoxy-3,4,6-trimethyphenyl)butan-2-one
Database identifiers
- CAS
53101-69-2- PubChem CID
- 104413
- DTXSID
DTXSID9068827- Nikkaji
- J429.207C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- Melting point
- 86 · 86-90 °C(lit.)
- EPA Substance Registry System
- 2 · 2-Butanone, 4-[2,5-bis(acetyloxy)-3,4,6-trimethylphenyl]- (53101-69-2)
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
Safety & regulation
Safety data
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Suppliers3 total
Related reactions
8 records
Compound notes
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