3-Methyloctane
Properties
- Molecular formula
- C9H20
- Molar mass
- 128.26 g/mol
- Exact mass
- 128.1565 Da
- Density
- 0.714 g/mL (at 27 °C)
- Melting point
- −107.6 °C
- Boiling point
- 144.2 °C
- logP
- 3.61Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 5
Hazards
Danger
- H224 Extremely flammable liquid and vapor13% of notifiers
- H225 Highly Flammable liquid and vapor84.8% of notifiers
- H304 May be fatal if swallowed and enters airways15.2% of notifiers
- H315 Causes skin irritation13% of notifiers
- H319 Causes serious eye irritation13% of notifiers
- H335 May cause respiratory irritation13% of notifiers
- H336 May cause drowsiness or dizziness13% of notifiers
- H400 Very toxic to aquatic life13% of notifiers
- H410 Very toxic to aquatic life with long lasting effects13% of notifiers
Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
2216-33-3SMILES
CCCCCC(C)CCInChIKey
SEEOMASXHIJCDV-UHFFFAOYSA-NInChI
InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Octane, 3-methyl-
- NSC 23689
- (±)-3-Methyloctane
Work with 3-Methyloctane
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-Methylheptane589-81-185 % similar
(±)-4-Methylnonane17301-94-968 % similar
3-Methylhexane589-34-467 % similar
2,6-Dimethyloctane2051-30-158 % similar
2-Methylheptane592-27-852 % similar
3-Octanol20296-29-150 % similar
Isododecane31807-55-350 % similar
3-Octanol589-98-050 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.