Basic information
- CAS
560-21-4- Standard SMILES
CCC(C)(C)C(C)C- InChIKey
OKVWYBALHQFVFP-UHFFFAOYSA-N- Molecular formula
- C8H18
- Average molar mass
- 114.23 g/mol
- Monoisotopic mass
- 114.14085057
Overview
2,3,3-trimethylpentane is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a mammalian metabolite, a bacterial metabolite and a human metabolite. It is a volatile organic compound and an alkane.
Names & identifiers
- Preferred name
- 2,3,3-Trimethylpentane
- IUPAC
- 2,3,3-trimethylpentane
- English name
- 2,3,3-TRIMETHYLPENTANE
- Molecular formula
- C8H18
- Molecular weight
- 114.23
Names & synonyms
2,3,3-TRIMETHYLPENTANE560-21-4Pentane, 2,3,3-trimethyl-J62AAG7FN0NSC-77447EINECS 209-207-2NSC 77447UNII-J62AAG7FN0BRN 1696865NSC77447233-TrimethylpentanePentane,3,3-trimethyl-
Show more names
2,3,3-trimethyl-pentanC2H5C(CH3)2CH(CH3)22,3,3-Trimethylpentane in methanolASTM? D5134 2,3,3-TrimethylpentaneASTM D5134 2,3,3-TRIMETHYLPENTANE, 500MG , NEAT
2,3,3-trimethyl-pentane4-01-00-00445 (Beilstein Handbook Reference)SCHEMBL100145SCHEMBL135476SCHEMBL216168SCHEMBL216169SCHEMBL232207SCHEMBL449072
Database identifiers
- CAS
560-21-4- PubChem CID
- 11215
- DTXSID
DTXSID2060333- ChEBI
CHEBI:143849- UNII
- J62AAG7FN0
- EC Number
- 209-207-2
- Nikkaji
- J44.096E
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 60.4
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure27.0 [mmHg]
Physical DescriptionLiquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- -100.93 °C · -100.93°C
- Boiling point
- 114.77 °C · 114.77°C
- Density
- 0.722 · 0.7220
- refractive index
- 1.4052 · 1.4052
- Flash point
- -6 ℃ · -6℃
- storage temp.
- room temp
- Specific Heat Capacity
- 2.15 J/ · Cp(liquid): 2.15 J/(g·K), at 25℃
- Henry's Law Constant
- 2.1 · 2.1×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- FDA UNII
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 irritant; May cause lung injury if ingested; Inhalation of vapor may cause drowsiness or dizziness; [ESIS] An irritant; Inhalation may cause drowsiness and dizziness; Aspiration hazard by ingestion; Targets the CNS; [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)
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)
General Manufacturing InformationPentane, 2,3,3-trimethyl-: ACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 2,3,3-trimethylpentane is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a human metabolite, a bacterial metabolite and a mammalian metabolite. It is an alkane and a volatile organic compound.
Related reactions
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Compound notes
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