Ethyl 3,7-dimethyloctanoate

HCID 349987

Notes Reactions

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Basic information

CAS: 5944-27-4
Standard SMILES: CCOC(=O)CC(C)CCCC(C)C
InChIKey: DGKFRSSCFLRUOO-UHFFFAOYSA-N
Molecular formula: C12H24O2
Average molar mass: 200.32 g/mol
Monoisotopic mass: 200.17763001

Names & identifiers

Preferred name: Ethyl 3,7-dimethyloctanoate
IUPAC: ethyl 3,7-dimethyloctanoate

Names & synonyms

5944-27-4ethyl 3,7-dimethyloctanoateNSC409985SCHEMBL3012285DTXSID30325399NSC-409985

Database identifiers

CAS: 5944-27-4
PubChem CID: 349987
DTXSID: DTXSID30325399

Properties

Computed structural properties

XLogP: 4.2
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: 152

Related reactions

1 records

New reaction record

HRID 201953 reaction equation

HRID 201953As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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