2-Pentanone, 5-(acetyloxy)-

HCID 21258CAS 5185-97-7

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Basic information

Standard SMILES: CC(=O)CCCOC(C)=O
InChIKey: QYAHGDMPUORRQD-UHFFFAOYSA-N
Molecular formula: C7H12O3
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.07864424

Names & identifiers

Preferred name: 2-Pentanone, 5-(acetyloxy)-
IUPAC: 4-oxopentyl acetate
English name: ACETOPROPYLACETATE
Molecular formula: C7H12O3
Molecular weight: 144.17

Names & synonyms

4-Oxopentyl acetate2-Pentanone, 5-(acetyloxy)-5-(ACETYLOXY)-2-PENTANONENSC 1093BRN 17562171-Acetoxy-4-pentanone6X7196VN2ANSC-1093UNII-6X7196VN2ADTXSID301998104-02-00-00299 (Beilstein Handbook Reference)CH3C(O)O(CH2)3C(O)CH3

Show more names

ACETOPROPYLACETATEγ-Acetylpropyl=acetate.γ.-AcetylpropylacetateAcetic acid 4-oxopentyl ester

RefChem:88977DTXCID901223012-Pentanone, 5-(acetyloxy)-(9CI)QYAHGDMPUORRQD-UHFFFAOYSA-N5185-97-74-Ketovaleryl acetate3-Acetylpropyl acetateAcetopropyl acetate

Database identifiers

CAS: 5185-97-7
PubChem CID: 21258
DTXSID: DTXSID30199810
UNII: 6X7196VN2A
Nikkaji: J69.497E

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Boiling point: 211 · 211-213 °C
Density: 1.0217 g/cm3 · 1.0217 g/cm3
storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
FDA UNII: 6 X7196VN2A · 6X7196VN2A
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501