2,4-Pentanediol, 2-methyl-, 2,4-diacetate
Basic information
- CAS
1637-24-7- Standard SMILES
CC(=O)OC(C)CC(C)(C)OC(C)=O- InChIKey
PTPLKZHLDXVIBT-UHFFFAOYSA-N- Molecular formula
- C10H18O4
- Average molar mass
- 202.25 g/mol
- Monoisotopic mass
- 202.12050906
Names & identifiers
- Preferred name
- 2,4-Pentanediol, 2-methyl-, 2,4-diacetate
- IUPAC
- (4-acetyloxy-4-methylpentan-2-yl) acetate
- English name
- 2-methylpentane-2,4-diyl diacetate
- Molecular formula
- C10H18O4
- Molecular weight
- 202.25
Names & synonyms
2-Methyl-2,4-pentanediol diacetate1637-24-72,4-Pentanediol, 2-methyl-, diacetateEINECS 216-667-8NSC 50325BRN 1708624AI3-324152,4-Pentanediol, 2-methyl-, 2,4-diacetateAcetic acid, 2-methyl-2,4-pentanediol diester2-Methyl-2,4-pentanediol, diacetateDTXSID508837043-02-00-00321 (Beilstein Handbook Reference)
Show more names
2-METHYL-2,4-PENTANEDIOLDIACETATE
RefChem:82640DTXCID3010232022-Methylpentane-2,4-diyl diacetateAcetic acid, hexylene glycol(4-acetyloxy-4-methylpentan-2-yl) acetate2, 2-methyl-, diacetateSCHEMBL15745543Acetic acid,4-pentanediol diester
Database identifiers
- CAS
1637-24-7- PubChem CID
- 97861
- DTXSID
DTXSID50883704- EC Number
- 216-667-8
- Nikkaji
- J40.782H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Boiling point
- 260.37 °C · 260.37°C (rough estimate)
- Density
- 0.9751 · 0.9751 (rough estimate)
- refractive index
- 1.453 · 1.4530 (estimate)
- LogP
- 1.678 · 1.678 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2,4-Pentanediol, 2-methyl-, diacetate (1637-24-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4-Pentanediol, 2-methyl-, 2,4-diacetate: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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