3-Methylheptane
Properties
- Molecular formula
- C8H18
- Molar mass
- 114.23 g/mol
- Exact mass
- 114.1409 Da
- Density
- 0.7167 g/mL (at 20 °C)
- Melting point
- −100 °C
- Boiling point
- 118 °C
- logP
- 3.22Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 4
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[11]), 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
589-81-1SMILES
CCCCC(C)CCInChIKey
LAIUFBWHERIJIH-UHFFFAOYSA-NInChI
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- Heptane, 3-methyl-
- 2-Ethylhexane
- (±)-3-Methylheptane
- NSC 24845
Work with 3-Methylheptane
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-Methyloctane2216-33-385 % similar
3-Methylhexane589-34-470 % similar
2,6-Dimethyloctane2051-30-161 % similar
(±)-4-Methylnonane17301-94-957 % similar
Di(2-ethylhexyl)ether10143-60-954 % similar
3-Methylpentane96-14-053 % similar
2,5-Dimethylheptane2216-30-052 % similar
2-Methylhexane31394-54-450 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.