Basic information
- CAS
2046-21-1- Standard SMILES
COC(=O)CCCCC(C)=O- InChIKey
BSBYQAYWPXHLPQ-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Names & identifiers
- Preferred name
- Heptanoic acid, 6-oxo-, methyl ester
- IUPAC
- methyl 6-oxoheptanoate
- English name
- methyl 6-oxoheptanoate
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
2046-21-1Heptanoic acid, 6-oxo-, methyl esterRefChem:1086447Methyl 6-oxoheptanoateMethyl6-OxoheptanoateMFCD223767116-oxo-heptanoic acid methyl esterMethyl 6-oxo-heptanoateMethyl 6-oxoheptanoate, 95%SCHEMBL1706595DTXSID403020705-Acetylvaleric acid, methyl ester
Show more names
6-Oxoheptanoic acid methyl ester6-Ketoenanthic acid methyl ester5-Acetylvaleric acid methyl ester
NSC148317AKOS016005447CS-W022881DS-3805NSC 148317NSC-148317DA-19414SY046102
Database identifiers
- CAS
2046-21-1- PubChem CID
- 288022
- DTXSID
DTXSID40302070- Nikkaji
- J132.384I
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Boiling point
- 227 ℃ · 227℃
- Density
- 0.981 · 0.981
- Flash point
- 92 ℃ · 92℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Appearance
- Colorless to light yellow Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
18 records
Compound notes
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