3,5,5-Trimethylhexanoyl chloride
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 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 3
Hazards
Danger
- H290 May be corrosive to metals98.7% of notifiers
- H302 Harmful if swallowed98.7% of notifiers
- H314 Causes severe skin burns and eye damage99.3% of notifiers
- H317 May cause an allergic skin reaction30.1% of notifiers
- H318 Causes serious eye damage69.9% of notifiers
- H330 Fatal if inhaled98.7% of notifiers
- H412 Harmful to aquatic life with long lasting effects98% of notifiers
Aggregated from 153 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P234, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P362+P364, P363, P390, P403+P233, P405, P406, P501
Identifiers
CAS number
36727-29-4SMILES
CC(CC(=O)Cl)CC(C)(C)CInChIKey
GEKPNPPFAYJZRD-UHFFFAOYSA-NInChI
InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass.
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.