3,4-Dimethylhexane

C₈H₁₈CAS 583-48-2114.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₈
Molar mass: 114.23 g/mol
Exact mass: 114.1409 Da
Density: 0.727 g/mL (at 15 °C)
Boiling point: 117.7 °C
logP: 3.08Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 3

Hazards

Danger

H225 Highly Flammable liquid and vaporFlammable liquids
H304 May be fatal if swallowed and enters airwaysAspiration hazard
H315 Causes skin irritationSkin corrosion/irritation
H336 May cause drowsiness or dizzinessSpecific target organ toxicity, single exposure; Narcotic effects
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 601-009-00-8[7]), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

583-48-2

SMILES

CCC(C)C(C)CC

InChIKey

RNTWWGNZUXGTAX-UHFFFAOYSA-N

InChI

InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3

Weigh it out

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

Names and synonyms

2 names

Hexane, 3,4-dimethyl-
NSC 74173

Work with 3,4-Dimethylhexane

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

2,3-Dimethylpentane565-59-367 % similar 2,3-Dimethylpentanal32749-94-348 % similar Isopentane78-78-447 % similar 3-Methylpentane96-14-047 % similar (2S,3S)-2-Amino-3-methyl-1-pentanol24629-25-245 % similar 3-Ethyl-2-methylpentane609-26-741 % similar 3,5-Dimethylheptane926-82-941 % similar (2S,3S)-2-Amino-3-methylpentan-1-ol hydrochloride133736-94-440 % similar

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

Same formula

Octane111-65-9 2,2,4-Trimethylpentane540-84-1 2,2,3-Trimethylpentane564-02-3 2,3,4-Trimethylpentane565-75-3 2,3-Dimethylhexane584-94-1 (±)-2,4-Dimethylhexane589-43-5 4-Methylheptane589-53-7 3-Methylheptane589-81-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook