Heptanoic acid, 3-methyl-, 1-methylpropyl ester

HCID 85980

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Basic information

CAS: 16253-72-8
Standard SMILES: CCCCC(C)CC(=O)OC(C)CC
InChIKey: OARSNTXAKATCPL-UHFFFAOYSA-N
Molecular formula: C12H24O2
Average molar mass: 200.32 g/mol
Monoisotopic mass: 200.17763001

Names & identifiers

Preferred name: Heptanoic acid, 3-methyl-, 1-methylpropyl ester
IUPAC: butan-2-yl 3-methylheptanoate
English name: 3-Methylheptanoic acid sec-butyl ester
Molecular formula: C12H24O2
Molecular weight: 200.32

Names & synonyms

sec-butyl 3-methylheptanoate16253-72-8Heptanoic acid, 3-methyl-, sec-butyl esterHeptanoic acid, 3-methyl-, 1-methylpropyl esterDTXSID80884880RefChem:783693DTXCID501024301butan-2-yl 3-methylheptanoate3-Methylheptanoic acid sec-butyl esterSCHEMBL113026763-Methylenanthic acid sec-butyl esterDB-252536

Show more names

(2R,3S,5R)-2-(hydroxymethyl)-5-(6-methyl-9-purinyl)-3-oxolanol

3-methyl-heptanoic acid 1-methyl-propyl ester

Database identifiers

CAS: 16253-72-8
PubChem CID: 85980
DTXSID: DTXSID80884880
Nikkaji: J24.702B

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 14
Formal charge: 0
Complexity: 154

Physicochemical properties

Boiling point: 110 · 110-111 °C(Press: 19 Torr)
Density: 0.867 · 0.867±0.06 g/cm3(Predicted)
EPA Substance Registry System: 3 · sec-Butyl 3-methylheptanoate (16253-72-8)
TSCA: TSCA listed