Basic information
- CAS
2216-33-3- Standard SMILES
CCCCCC(C)CC- InChIKey
SEEOMASXHIJCDV-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Names & identifiers
- Preferred name
- 3-Methyloctane
- IUPAC
- 3-methyloctane
- English name
- 3-METHYLOCTANE
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
3-METHYLOCTANE2216-33-3Octane, 3-methyl-MFCD000429063-methyl-octaneEINECS 218-686-7NSC 23689SCHEMBL25663SCHEMBL56365SCHEMBL56366SCHEMBL66470SCHEMBL78983
Show more names
Nsc23689Methyloctane3-Methyloctane>3-METHYLOCTANE 99+%3-Methyloctane, ≥ 99.0%3-Methyloctane in cyclohexane
SCHEMBL83385SCHEMBL101327SCHEMBL102203SCHEMBL102603SCHEMBL265829SCHEMBL987767SCHEMBL1694582SCHEMBL3063927
Database identifiers
- CAS
2216-33-3- PubChem CID
- 16664
- DTXSID
DTXSID30862875- EC Number
- 218-686-7
- Nikkaji
- J96.504I
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 Pressure6.25 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -107.6 °C · -107.6°C
- Boiling point
- 144 °C · 144 °C
- Density
- 0.72 · 0.72
- refractive index
- 20 · n20/D 1.407
- Flash point
- 32 °C · 32 °C
- solubility
- soluble in Ether,Benzene,Acetone
- form
- clear liquid
- color
- Colorless
- Water Solubility
- 0.8 mg/L · 0.8mg/L(23 ºC)
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
H224 (13%): Extremely flammable liquid and vapor [Danger Flammable liquids]
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, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationOctane, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 1 (13%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 1920
- hs_code
- 2901.10.5000
- risk_code
- 10
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08
- hazard_class
- 3.1
- packing_group
- II
- Hazard statements
- H226-H304
Chemistry & industry
Applications
Uses3-Methyloctane is a volatile organic compounds in breath as markers of human lung cancer.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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