Ethyl 3-cyclopropyl-3-methylbutanoate

HCID 267154

Notes Reactions

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Basic information

CAS: 80105-52-8
Standard SMILES: CCOC(=O)CC(C)(C)C1CC1
InChIKey: ACGQDBDPBDDCMH-UHFFFAOYSA-N
Molecular formula: C10H18O2
Average molar mass: 170.25 g/mol
Monoisotopic mass: 170.13067982

Names & identifiers

Preferred name: Ethyl 3-cyclopropyl-3-methylbutanoate
IUPAC: ethyl 3-cyclopropyl-3-methylbutanoate

Names & synonyms

80105-52-8ethyl 3-cyclopropyl-3-methylbutanoate3-cyclopropyl-3-methyl-butyric acid ethyl esterNSC106272SCHEMBL2151643DTXSID80295917ACGQDBDPBDDCMH-UHFFFAOYSA-NNSC-106272DA-026793-cyclopropyl-3-methylbutyric acid ethyl ester

Database identifiers

CAS: 80105-52-8
PubChem CID: 267154
DTXSID: DTXSID80295917

Properties

Computed structural propertiesFilling in

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Related reactions

7 records

New reaction record

HRID 139771As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 193936As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 838537As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1806892As productuspto-grants-2013_01

HRID 1806893As reactantuspto-grants-2013_01

HRID 1927656As productuspto-grants-2012_05

HRID 1927657As reactantuspto-grants-2012_05

Compound notes

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