Basic information
- CAS
563-16-6- Standard SMILES
CCCC(C)(C)CC- InChIKey
KUMXLFIBWFCMOJ-UHFFFAOYSA-N- Molecular formula
- C8.H18
- Average molar mass
- 114.23 g/mol
- Monoisotopic mass
- 114.14085057
Overview
3,3-dimethylhexane is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups.
Names & identifiers
- Preferred name
- 3,3-Dimethylhexane
- IUPAC
- 3,3-dimethylhexane
- English name
- 3,3-Dimethylhexane
- Molecular formula
- C8H18
- Molecular weight
- 114.23
Names & synonyms
3,3-Dimethylhexane563-16-6Hexane, 3,3-dimethyl-3,3-DIMETHYL HEXANE3,3-dimethyl-hexaneMFCD000487295Y25PZR32UNSC-74174EINECS 209-243-9NSC 74174UNII-5Y25PZR32USCHEMBL43156
Show more names
HEXANE,3,3-DIMETHYL-Dimethylhexane, 3,3-3,3-Dimethylhexane >3,3-DIMETHYLHEXANE 99+%
SCHEMBL43753SCHEMBL56624SCHEMBL56625SCHEMBL56626SCHEMBL58479SCHEMBL149818SCHEMBL633248SCHEMBL1989375
Database identifiers
- CAS
563-16-6- PubChem CID
- 11233
- DTXSID
DTXSID2073194- ChEBI
CHEBI:132182- UNII
- 5Y25PZR32U
- EC Number
- 209-243-9
- Nikkaji
- J43.426D
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
- 53.1
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Density0.7100 @ 20°C
Boiling Point
111.90 °C. @ 760.00 mm Hg
111.9 °C @760 [mm Hg]
Melting Point
-126.1 °C
-126.1 °C
Vapor Pressure28.6 [mmHg]
Physical Description
Liquid; [Aldrich MSDS]
Liquid
Physicochemical properties
- Melting point
- -126 °C · -126 °C
- Boiling point
- 112 °C · 112 °C
- Density
- 0.71 · 0.71
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
Hazards SummaryA skin, mucous membrane, and upper respiratory tract irritant; Inhalation of vapor may cause drowsiness or dizziness; Harmful by ingestion (may cause lung damage on aspiration); [Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flam. Liq. 2
Safety & protection
Protective Action Criteria (PAC)
200 [ppm]
2200 [ppm]
13000 [ppm]
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)
Chemistry & industry
Pharmacology
Metabolism/MetabolitesVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)
Cellular LocationsMembrane
Uses & manufacturing
UsesOctanes may be found in gasoline. (L1296)
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI:3,3-dimethylhexane is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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