Basic information
- CAS
31394-54-4- Standard SMILES
CCCCC(C)C- InChIKey
GXDHCNNESPLIKD-UHFFFAOYSA-N- Molecular formula
- C7H16
- Average molar mass
- 100.2 g/mol
- Monoisotopic mass
- 100.12520051
Overview
2-methylhexane is an alkane.
Names & identifiers
- Preferred name
- 2-Methylhexane
- IUPAC
- 2-methylhexane
- English name
- ISOHEPTANE
- Molecular formula
- C7H16
- Molecular weight
- 100.199996948242
Names & synonyms
2-METHYLHEXANE591-76-4Hexane, 2-methyl-D 726NSC-24840YI4679P2SPDTXSID5052256RefChem:1113269209-730-6ISOHEPTANEIsobepane31394-54-4
Show more names
ISOHEPTANESDifferent heptaneIsobepane(mixture of isomers)isoheptanes(mixtureofisomericbranchedchainheptanes)Isoheptane (mixture of isomeric branched chain heptanes)
MFCD00009487Isoheptanes Solution, 100 mg/L, 1 ml2-Methylhexane Solution in Methanol, 1000ug/mLEINECS 209-730-6NSC 24840UNII-YI4679P2SP2-methyl-hexaneEINECS 250-610-8
Database identifiers
- CAS
31394-54-4、591-76-4- PubChem CID
- 11582
- DTXSID
DTXSID5052256- ChEMBL
CHEMBL1797267- ChEBI
CHEBI:230545- UNII
- YI4679P2SP
- EC Number
- 209-730-6、250-610-8
- Nikkaji
- J43.564C
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 29
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
DensityRelative density (water = 1): 0.68
SolubilitySolubility in water: none
Flash Point-18 °C c.c.
Boiling Point90 °C
Melting Point-118 °C
Vapor DensityRelative vapor density (air = 1): 3.4
Vapor Pressure
66.0 [mmHg]
Vapor pressure, kPa at 14.9 °C: 5.3
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Safety & regulation
GHS classification
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
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, and P501 (click each P-code to see the statement)
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
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, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: Isoheptane
REACH registered substance: Isoheptane (EC: 250-610-8)
Isoheptane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
2-Methylhexane: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsHighly flammable. Vapour/air mixtures are explosive.
Hazards Summary
Causes tremor and dyspnea in acute inhalation studies of rats; [RTECS] Ingestion can cause aspiration into the lungs; Inhalation of high concentrations may cause CNS effects; [ICSC] An irritant; Inhalation may cause drowsiness and dizziness; An aspiration hazard by ingestion (may cause lung damage); [Sigma-Aldrich MSDS]
EC ClassificationSymbol: F, Xn, N; R: 11-38-50/53-65-67; S: (2)-9-16-29-33-60-61-62; Note: C
UN ClassificationUN Hazard Class: 3; UN Pack Group: II
Chemical Dangers
Chemistry & industry
Pharmacology
Metabolism/MetabolitesVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)
Uses & manufacturing
UsesHeptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)
Household ProductsInformation on 13 consumer products that contain Hexane, 2-methyl- Hexane, 2-methyl- in the following categories is provided:
General Manufacturing Information
Hexane, 2-methyl-: ACTIVE
Isoheptane: ACTIVE
Applications
UsesIsoheptane is a hydrocarbon compound commonly used in chemical production and experimental research. It is used as a component of anti-explosive materials and as an extraction solvent for the extraction of corn oil from whole germ. In addition, it is used in statistical thermodynamic studies of the isomerisation reactions of n-heptane and isoheptane[1-3].
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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