3-Methylpentane
Properties
- Molecular formula
- C6H14
- Molar mass
- 86.18 g/mol
- Exact mass
- 86.1096 Da
- Density
- 0.6598 g/mL (at 25 °C)
- Melting point
- −118 °C
- Boiling point
- 63.282 °C
- Flash point
- -6.7 °C (closed cup)
- Water solubility
- 17.9 mg/L (25 °C)
- logP
- 2.44Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 2
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
- H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 601-007-00-7[2]), 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
96-14-0SMILES
CCC(C)CCInChIKey
PFEOZHBOMNWTJB-UHFFFAOYSA-NInChI
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- Pentane, 3-methyl-
- NSC 66497
Safety data sheets
One stored sheet lists this compound in section 3, matched by the CAS number 96-14-0. Each row opens the sheet with its composition and PDF.
Work with 3-Methylpentane
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-Dimethylheptane926-82-971 % similar
1-Bromo-2-methylbutane10422-35-259 % similar
2-Methyl-1-butanol137-32-659 % similar
(S)-2-Methyl-1-butanol1565-80-659 % similar
2-Methyl-1-butanethiol1878-18-859 % similar
(S)-(+)-1-Iodo-2-methylbutane29394-58-959 % similar
2-Methyl-1-butanol34713-94-559 % similar
(2S)-1-Bromo-2-methylbutane534-00-959 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.