3,5,5-Trimethylhexanal

C₉H₁₈OCAS 5435-64-3142.24 g/mol

Open in Covalent MOL file

Aldehyde

Properties

Molecular formula: C₉H₁₈O
Molar mass: 142.24 g/mol
Exact mass: 142.1358 Da
Density: 0.82 g/mL (at 20 °C)
Boiling point: 82–83 °C (at 35 Torr)
Flash point: 46.7 °C (closed cup)
logP: 2.65Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation> 99.9% of notifiers
H317 May cause an allergic skin reaction88.2% of notifiers

Aggregated from 1,751 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P272, P280, P302+P352, P303+P361+P353, P321, P332+P317, P333+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number

5435-64-3

SMILES

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

InChIKey

WTPYRCJDOZVZON-UHFFFAOYSA-N

InChI

InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

3 names

NSC 21482
Hexanal, 3,5,5-trimethyl-
3,5,5-Trimethylcapronaldehyde

Work with 3,5,5-Trimethylhexanal

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methylpentanedial6280-15-561 % similar 2,2,4,6,6-Pentamethylheptane13475-82-657 % similar 2,2,4-Trimethylhexane16747-26-550 % similar Hydroxycitronellal107-75-547 % similar 3,5,5-Trimethylhexanoyl chloride36727-29-444 % similar 3,5,5-Trimethyl-1-hexanol3452-97-943 % similar (+-)-2,2,4,4,6,8,8-Heptamethylnonane4390-04-943 % similar 7-Methoxy-3,7-dimethyloctanal3613-30-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(Z)-3-Nonen-1-ol10340-23-5 Isobutyl ketone108-83-8 3,3,5-Trimethylcyclohexanol116-02-9 Nonanal124-19-6 1-Nonen-3-ol21964-44-3 trans-2-Nonen-1-ol31502-14-4 4,6-Dimethylhept-1-en-4-ol32189-75-6 cis-6-Nonen-1-ol35854-86-5

Elsewhere

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