Basic information
- CAS
29222-48-8- Standard SMILES
CCCCC(C)(C)C- InChIKey
FLTJDUOFAQWHDF-UHFFFAOYSA-N- Molecular formula
- C8H18
- Average molar mass
- 114.23 g/mol
- Monoisotopic mass
- 114.14085058
Overview
2,2-Dimethylhexane is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)
Names & identifiers
- Preferred name
- 2,2-Dimethylhexane
- IUPAC
- 2,2-dimethylhexane
- English name
- 2,2-DIMETHYLHEXANE
- Molecular formula
- C8H18
- Molecular weight
- 114.23
Names & synonyms
2,2-DIMETHYLHEXANE590-73-8Hexane, 2,2-dimethyl-MFCD0000948529222-48-8G1EH35W01HNSC-1740652,2-Dimethyl hexaneEINECS 209-689-4Hexane,2-dimethyl-NSC1740652,2-dimethyl-hexane
Show more names
(CH3)3C(CH2)3CH32,2-DIMETHYLHEXANE 99%2,2,5-Trimethylpentane2,2-Dimethylhexane >N-BUTYLTRIMETHYLMETHANEn-ButyltrimethylmathaneN-BUTYLTRIMETHYLMETHANE 99%
NSC 174065UNII-G1EH35W01HSCHEMBL42740SCHEMBL43611SCHEMBL56455SCHEMBL56456SCHEMBL827562,2-Dimethylhexane, 98%
Database identifiers
- CAS
29222-48-8、590-73-8- PubChem CID
- 11551
- DTXSID
DTXSID9073200- UNII
- G1EH35W01H
- EC Number
- 209-689-4
- Nikkaji
- J43.422A
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 47.5
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Vapor Pressure34.0 [mmHg]
Physical DescriptionClear, colorless liquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- -121.1 ℃ · -121.1℃
- Boiling point
- 107 °C · 107 °C (lit.)
- Density
- 0.693 g/mL · 0.693 g/mL at 25 °C (lit.)
- vapor pressure
- 1.22 psi · 1.22 psi ( 37.7 °C)
- refractive index
- 20 · n20/D 1.393(lit.)
- FLAVIS Number
- 1.033 · 01.033 | 2,2-Dimethylhexane
- Flash point
- 26 °F · 26 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- 0.2 mg/L · 0.2mg/L(temperature not stated)
- BRN
- 1696861 · 1696861
- Henry's Law Constant
- 2.4 · 2.4×10-6 mol/(m3Pa) at 25℃, Brockbank (2013)
- InChI
- 1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3
- InChIKey
- FLTJDUOFAQWHDF-UHFFFAOYSA-N
- SMILES
- CCCCC(C)(C)C
- LogP
- 4.529 · 4.529 (est)
- CAS DataBase Reference
- 590 · 590-73-8(CAS DataBase Reference)
- FDA UNII
- 1 EH35W01H · G1EH35W01H
- EPA Substance Registry System
- 2 · Hexane, 2,2-dimethyl- (590-73-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 315 · H315-H336-H304-H410-H225
- Precautionary statements
- 501 · P501-P273-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P331-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405
- target organs
- Central nervous system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn,N
- Risk Statements
- 11 · 11-38-50/53-65-67
- Safety Statements
- 9 · 9-16-29-33-60-61-62
- RIDADR
- 3295 · UN 3295 3/PG 2
- WGK Germany
- 3 · 3
- HS Code
- 2901.1 · 2901.10.5000
- HazardClass
- 3.1 · 3.1
- 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
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: 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 (100%): 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
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,2-Dimethylhexane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Inhalation may cause drowsiness or dizziness; Harmful by ingestion (may cause lung damage by aspiration); [Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (100%)
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
- hs_code
- 2901.10.5000
- risk_code
- 11-38-50/53-65-67
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08,GHS09
- hazard_code
- F,Xn,N
- safety_code
- 9-16-29-33-60-61-62
- hazard_class
- 3.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Central nervous system
- Hazard statements
- H315-H336-H304-H410-H225
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P273-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P331-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405
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
Uses2,2-Dimethylhexane is one of the products of the corona discharge of a simulated Titan′s atmosphere (2% argon in nitrogen and 10% methane) at 500 Torr and 298 K (using GC-FTIR-MS techniques). It was used to study the adsorption of linear and branched alkanes on a microporous silicoaluminophosphate material (SAPO-5) using chromatographic techniques.
General Description2,2-Dimethylhexane is one of the products of the corona discharge of a simulated Titan′s atmosphere (2% argon in nitrogen and 10% methane) at 500 Torr and 298 K (using GC-FTIR-MS techniques). It was used to study the adsorption of linear and branched alkanes on a microporous silicoaluminophosphate material (SAPO-5) using chromatographic techniques.
Upstream & downstream products
Downstream products
Suppliers1 total
SKC Inc.[email protected]
Related reactions
2 records
Compound notes
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