Basic information
- CAS
592-13-2- Standard SMILES
CC(C)CCC(C)C- InChIKey
UWNADWZGEHDQAB-UHFFFAOYSA-N- Molecular formula
- C8H18
- Average molar mass
- 114.23 g/mol
- Monoisotopic mass
- 114.14085058
Overview
2,5-Dimethylhexane is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)
Names & identifiers
- Preferred name
- 2,5-Dimethylhexane
- IUPAC
- 2,5-dimethylhexane
- English name
- 2,5-Dimethylhexane
- Molecular formula
- C8H18
- Molecular weight
- 114.23
Names & synonyms
2,5-DIMETHYLHEXANE592-13-2BiisobutylHexane, 2,5-dimethyl-PCS13D63P8NSC-74172DTXSID4073201RefChem:82959DTXCID7042564209-745-82,5-DIMETHYL HEXANEMFCD00008951
Show more names
DIISOBUTYLhexane,2,5-dimethyl-2,5-Dimethylhexane,99%2,5-Dimethylhexane >2,5-Dimethylhexane in methanol
NSC74172EINECS 209-745-8Hexane,5-dimethyl-NSC 741722,5-dimethyl-hexaneUNII-PCS13D63P8SCHEMBL26458SCHEMBL57015
Database identifiers
- CAS
592-13-2- PubChem CID
- 11592
- DTXSID
DTXSID4073201- UNII
- PCS13D63P8
- EC Number
- 209-745-8
- Nikkaji
- J43.425F
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 36
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure30.3 [mmHg]
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -91 °C · -91 °C
- Boiling point
- 108 °C · 108 °C (lit.)
- Density
- 0.694 g/mL · 0.694 g/mL at 25 °C (lit.)
- vapor pressure
- 1.1 psi · 1.1 psi ( 37.7 °C)
- refractive index
- 20 · n20/D 1.392(lit.)
- Flash point
- 80 °F · 80 °F
- storage temp.
- Flammables area
- Specific Heat Capacity
- 2.18 J/ · Cp(liquid): 2.18 J/(g·K), at 25℃
- BRN
- 1696877 · 1696877
- Henry's Law Constant
- 3.1 · 3.1×10-6 mol/(m3Pa) at 25℃, Brockbank (2013)
- Exposure limits
- 300 ppm · ACGIH: TWA 300 ppm
- InChI
- 1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
- InChIKey
- UWNADWZGEHDQAB-UHFFFAOYSA-N
- SMILES
- CC(C)CCC(C)C
- LogP
- 4.471 · 4.471 (est)
- CAS DataBase Reference
- 592 · 592-13-2(CAS DataBase Reference)
- FDA UNII
- 13 D63P8 · PCS13D63P8
- EPA Substance Registry System
- 2 · 2,5-Dimethylhexane (592-13-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 225 · H225-H304-H315-H336-H410
- Precautionary statements
- 210 · P210-P233-P273-P301+P310-P303+P361+P353-P331
- target organs
- Central nervous system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,N,F
- Risk Statements
- 10 · 10-38-50/53-65-67-11
- Safety Statements
- 9 · 9-16-29-33-60-61-62
- RIDADR
- 3295 · UN 3295 3/PG 2
- WGK Germany
- 3 · 3
- HazardClass
- 3 · 3
- PackingGroup
- II
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
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 (91.9%): 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 Information2,5-Dimethylhexane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Inhalation may cause drowsiness and dizziness; An aspiration hazard by ingestion (may cause lung damage); [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (91.9%)
Flammable liquid - category 2
Flam. Liq. 2
Toxicology
TreatmentTreatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)
Health EffectsPetroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesOral (L400) ; inhalation (L400) ; dermal (L400)
Toxicity SummaryPetroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)
Signs and Symptoms
Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- risk_code
- 10-38-50/53-65-67-11
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08,GHS09
- hazard_code
- Xn,N,F
- safety_code
- 9-16-29-33-60-61-62
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Central nervous system
- Hazard statements
- H225-H304-H315-H336-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P233-P273-P301+P310-P303+P361+P353-P331
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
UsesOctanes may be found in gasoline. (L1296)
Applications
Uses2,5-Dimethylhexane has been used to study excess entropy scaling relationships for analyzing its kinetic properties using molecular simulation.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers36 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
1 records
Compound notes
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