Basic information
- CAS
72218-58-7- Standard SMILES
CCCCC(C)CCOC(C)=O- InChIKey
SFCRZVSQIVWLKR-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Overview
3-methylheptyl acetate is the acetate ester of 3-methylheptanol. It has a role as a metabolite.
Names & identifiers
- Preferred name
- 3-Methylheptyl acetate
- IUPAC
- 3-methylheptyl acetate
- English name
- 3-Methylheptyl acetate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
3-Methylheptyl acetate72218-58-7CHEBI:87326DTXSID20336979RefChem:1068307DTXCID402880673-methyl heptyl acetateSCHEMBL61063851-Heptanol, 3-methyl-, 1-acetateNS00096164Q27159528
Database identifiers
- CAS
72218-58-7- PubChem CID
- 537686
- DTXSID
DTXSID20336979- ChEBI
CHEBI:87326- Nikkaji
- J542.133K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Melting point
- -65.75 °C · -65.75°C (estimate)
- Boiling point
- 202.6 °C · 202.6°C (estimate)
- Density
- 0.8771 · 0.8771 (estimate)
- refractive index
- 1.4063 · 1.4063 (estimate)
- EPA Substance Registry System
- 1 · 1-Heptanol, 3-methyl-, 1-acetate (72218-58-7)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Additional notes
DefinitionChEBI: 3-methylheptyl acetate is the acetate ester of 3-methylheptanol. It has a role as a metabolite.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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