Methyl 3-oxoicosanoate

HCID 84502

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Basic information

CAS: 14531-35-2
Standard SMILES: CCCCCCCCCCCCCCCCCC(=O)CC(=O)OC
InChIKey: ZHYWEHNCZJJFQZ-UHFFFAOYSA-N
Molecular formula: C21H40O3
Average molar mass: 340.5 g/mol
Monoisotopic mass: 340.29774514

Names & identifiers

Preferred name: Methyl 3-oxoicosanoate
IUPAC: methyl 3-oxoicosanoate
English name: methyl 3-oxoicosanoate
Molecular formula: C21H40O3
Molecular weight: 340.5405

Names & synonyms

Methyl 3-oxoicosanoate14531-35-2METHYL 3-OXOEICOSANOATEEINECS 238-556-3methyl-3-oxoeicosanoate3-OXO-EICOSANOIC ACID METHYL ESTERSCHEMBL3687590DTXSID40162979AKOS024333175beta-keto-eicosanoic acid methyl esterNS000247283-Ketoarachic acid methyl ester

Show more names

3-Oxoicosanoic acid methyl esterOctadecanoylacetic acid methyl esterEicosanoic acid, 3-oxo-, methyl ester

Database identifiers

CAS: 14531-35-2
PubChem CID: 84502
DTXSID: DTXSID40162979
EC Number: 238-556-3
Nikkaji: J206.424C

Properties

Computed structural properties

XLogP: 8.4
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 19
Heavy atoms: 24
Formal charge: 0
Complexity: 299

Physicochemical properties

Melting point: 56.4 °C · 56.4 °C
Boiling point: 367.4 · 367.4±10.0 °C(Predicted)
Density: 0.906 · 0.906±0.06 g/cm3(Predicted)
pka: 10.65 · 10.65±0.46(Predicted)
LogP: 8.69 · 8.690 (est)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.