4-Methyloctane
Basic information
- CAS
2216-34-4- Standard SMILES
CCCCC(C)CCC- InChIKey
DOGIHOCMZJUJNR-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Overview
4-methyloctane has been reported in Nicotiana tabacum with data available.
Names & identifiers
- Preferred name
- 4-Methyloctane
- IUPAC
- 4-methyloctane
- English name
- 4-METHYLOCTANE
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
4-METHYLOCTANE2216-34-4Octane, 4-methyl-EINECS 218-687-2NSC 23691DTXSID90862876Octane, 4methylRefChem:525623Octane, 4-methyl-(8CI)DTXCID10811583Octane, 4-methyl-(8CI)(9CI)218-687-2
Show more names
NISTC22163444-Methyloctane in cyclohexane
1,3-dimethylheptane4-methyl-octaneMFCD00039963NSC23691(+/-)-4-Methyloctane; NSC 23691SCHEMBL55980SCHEMBL55981SCHEMBL56670
Database identifiers
- CAS
2216-34-4- PubChem CID
- 16665
- DTXSID
DTXSID90862876- EC Number
- 218-687-2
- Nikkaji
- J96.505G
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 48
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
Vapor Pressure6.83 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -113.2 °C · -113.2°C
- Boiling point
- 142 °C · 142 °C
- Density
- 0.72 · 0.72
- vapor pressure
- 7 at · 7 at 25 °C (Wilhoit and Zwolinski, 1971)
- refractive index
- 20 · n20/D 1.405
- Flash point
- 20 °C · 20 °C
- solubility
- Soluble in acetone, alcohol, benzene, and ether (Weast, 1986)
- form
- Oil
- color
- Colourless
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationOctane, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (50%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 1920
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08
- hazard_code
- F
- safety_code
- 16
- hazard_class
- 3.1
- packing_group
- II
- Hazard statements
- H304-H226
Chemistry & industry
Applications
UsesGasoline component; organic synthesis.
Upstream & downstream products
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…