3,5,5-Trimethylhexanoyl chloride

C₉H₁₇ClOCAS 36727-29-4176.68 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₇ClO
Molar mass: 176.68 g/mol
Exact mass: 176.0968 Da
Boiling point: 188–190 °C
logP: 3.21Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Identifiers

CAS number

36727-29-4

SMILES

CC(CC(=O)Cl)CC(C)(C)C

InChIKey

GEKPNPPFAYJZRD-UHFFFAOYSA-N

InChI

InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3

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Names and synonyms

4 names

Hexanoyl chloride, 3,5,5-trimethyl-
3,5,5-Trimethylhexanoic acid chloride
Isononanoic acid chloride
2,4,4-Trimethylhexanoyl chloride

Work with 3,5,5-Trimethylhexanoyl chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5,5-Trimethylhexanoic acid3302-10-158 % similar 3,5,5-Trimethylhexanoyl peroxide3851-87-458 % similar 2,2,4,6,6-Pentamethylheptane13475-82-652 % similar Isovaleryl chloride108-12-350 % similar tert-Butyl peroxy-3,5,5-trimethylhexanoate13122-18-450 % similar 3,3-Dimethylbutanoyl chloride7065-46-550 % similar 2,2,4-Trimethylhexane16747-26-546 % similar 3,5,5-Trimethylhexanal5435-64-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Nonanoyl chloride764-85-2

Elsewhere

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