Ethyl 5-oxohexanoate
Basic information
- CAS
13984-57-1- Standard SMILES
CCOC(=O)CCCC(C)=O- InChIKey
MGPSIDGTLFKDEY-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.09429431
Names & identifiers
- Preferred name
- Ethyl 5-oxohexanoate
- IUPAC
- ethyl 5-oxohexanoate
- English name
- Ethyl 4-acetylbutyrate
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
Ethyl 5-oxohexanoateEthyl 4-acetylbutyrateHexanoic acid, 5-oxo-, ethyl esterDJ9EME6QBQDTXSID6065688MGPSIDGTLFKDEY-UHFFFAOYSA-RefChem:138835DTXCID8034530InChI=1/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3MGPSIDGTLFKDEY-UHFFFAOYSA-N13984-57-15-Oxohexanoic acid ethyl ester
Show more names
Ethyl 4-acetylbutanoate4-Acetylbutyl Ethyl EsterEthyl 4-acetylbutyrate 98%Ethyl 4-Acetylbutyrate,>98%Ethyl 4-Acetylbutyrate,>96%5-oxo-hexanoicaciethylester4-Acetylbutyricacidethylester
MFCD000092134-Acetylbutyric Acid Ethyl Ester; Ethyl 5-oxocaproate; Ethyl 5-oxohexanoateEINECS 237-776-7UNII-DJ9EME6QBQethyl 4-acetyl-butanoateSCHEMBL723390Ethyl 4-acetylbutyrate, 98%orb3023662
Database identifiers
- CAS
13984-57-1- PubChem CID
- 84130
- DTXSID
DTXSID6065688- UNII
- DJ9EME6QBQ
- EC Number
- 237-776-7
- Nikkaji
- J129.278A
Properties
Computed structural properties
- XLogP
- 0.4
- 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
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Boiling point
- 221 · 221-222 °C(lit.)
- Density
- 0.989 g/mL · 0.989 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.427(lit.)
- Flash point
- 157 °F · 157 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- BRN
- 1762625 · 1762625
- InChI
- InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
- InChIKey
- MGPSIDGTLFKDEY-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)CCCC(=O)C
- FDA UNII
- 9 EME6QBQ · DJ9EME6QBQ
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H227 (50%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationHexanoic acid, 5-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 4 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2918300090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanoic acid, 5-oxo-, ethyl ester: INACTIVE
Applications
UsesEthyl 4-acetylbutyrate is used to prepare tyrosine-derived RGD peptidomimetics containing oligoethylene glycol (OEG) spacers. It is also used to synthesize constrained glycyl amides derived from RGD tripeptide as nonpeptide αvβ3 antagonists.
Upstream & downstream products
Downstream products
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Related reactions
9 records
Compound notes
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