Octane

C₈H₁₈CAS 111-65-9114.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₈
Molar mass: 114.23 g/mol
Exact mass: 114.1409 Da
Density: 0.6986 g/mL (at 25 °C)
Melting point: −56.76 °C
Boiling point: 125.67 °C
Flash point: 13 °C (closed cup)
Water solubility: 660 µg/L (25 °C)
logP: 3.37Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 5

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[1]), 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

111-65-9

SMILES

CCCCCCCC

InChIKey

TVMXDCGIABBOFY-UHFFFAOYSA-N

InChI

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

Weigh it out

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

Names and synonyms

2 names

n-Octane
NSC 9822

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 111-65-9. Each row opens the sheet with its composition and PDF.

n-Octane > 95 %Fisher Scientific UK · 2023-09-25

Open in the SDS library

Work with Octane

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

Nonane111-84-2100 % similar Dodecane112-40-3100 % similar Icosane112-95-8100 % similar Undecane1120-21-4100 % similar Decane124-18-5100 % similar Tetratriacontane14167-59-0100 % similar Heptane142-82-5100 % similar Tetracontane4181-95-7100 % similar

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

Same formula

2,2,4-Trimethylpentane540-84-1 2,2,3-Trimethylpentane564-02-3 2,3,4-Trimethylpentane565-75-3 3,4-Dimethylhexane583-48-2 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 Wikipedia