Basic information
- CAS
565-75-3- Standard SMILES
CC(C)C(C)C(C)C- InChIKey
RLPGDEORIPLBNF-UHFFFAOYSA-N- Molecular formula
- C8H18
- Average molar mass
- 114.23 g/mol
- Monoisotopic mass
- 114.14085057
Overview
2,3,4-trimethylpentane is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has a role as a nephrotoxic agent and a mammalian metabolite. It is a volatile organic compound and an alkane.
Names & identifiers
- Preferred name
- 2,3,4-Trimethylpentane
- IUPAC
- 2,3,4-trimethylpentane
- English name
- 2,3,4-Trimethylpentane
- Molecular formula
- C8H18
- Molecular weight
- 114.23
Names & synonyms
2,3,4-TRIMETHYLPENTANE565-75-3Pentane, 2,3,4-trimethyl-2,3,4-Trimethyl-pentaneWOJ1QVR6OANSC-24846DTXSID6060343CHEBI:165735RefChem:81340DTXCID1042079209-292-6Pentane,3,4-trimethyl-
Show more names
Tivozanib Impurity 52,3,4-trimethyl-pentan(CH3)2CHCH(CH3)CH(CH3)22,3,4-Trimethylpentane >2,3,4-Trimethylpentane,>99%2,3,4-Trimethylpentane, ≥ 99.0%2,3,4-Trimethylpentane in methanol2,3,4-TRIMETHYLPENTANE ISO 9001：2015 REACH
MFCD000089244-01-00-00446 (Beilstein Handbook Reference)2,3,4-Trimethylpentane Solution in Methanol, 1000ug/mLUNII-WOJ1QVR6OAEINECS 209-292-6NSC 24846BRN 1696869NSC24846
Database identifiers
- CAS
565-75-3- PubChem CID
- 11269
- DTXSID
DTXSID6060343- ChEBI
CHEBI:165735- UNII
- WOJ1QVR6OA
- EC Number
- 209-292-6
- Nikkaji
- J44.097C
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 45.1
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure27.1 [mmHg]
Physical DescriptionColorless liqiud; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -110 °C · -110 °C (lit.)
- Boiling point
- 113 · 113-114 °C (lit.)
- Density
- 0.719 g/mL · 0.719 g/mL at 25 °C (lit.)
- vapor pressure
- 27 at · 27.0 at 25 °C (Wilhoit and Zwolinski, 1971)
- refractive index
- 20 · n20/D 1.404(lit.)
- Flash point
- 5 °C · 5°C
- solubility
- Soluble in acetone, alcohol, benzene, chloroform, ether (Weast, 1986); miscible with many aliphatic hydrocarbons
- pka
- 14 · >14 (Schwarzenbach et al., 1993)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- 1.36 at · (mg/kg): 1.36 at 25 °C (shake flask-GLC, Price, 1976) 2.34 at 0 °C, 2.30 at 25 °C (shake flask-GC, Polak and Lu, 1973)
- Thermal Conductivity
- 0.1035 W/ · 0.1035 W/(m·K) at 25 ℃
- Specific Heat Capacity
- 2.16 J/ · Cp(liquid): 2.16 J/(g·K), at 25℃
- BRN
- 1696869 · 1696869
- Henry's Law Constant
- 1.89 at · 1.89 at 25 °C (Mackay and Shiu, 1981)
- Exposure limits
- 300 ppm · ACGIH TLV: TWA for all isomers 300 ppm (adopted).
- InChI
- 1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3
- InChIKey
- RLPGDEORIPLBNF-UHFFFAOYSA-N
- SMILES
- CC(C)C(C)C(C)C
- CAS DataBase Reference
- 565 · 565-75-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-2
- FDA UNII
- 1 QVR6OA · WOJ1QVR6OA
- EPA Substance Registry System
- 2 · 2,3,4-Trimethylpentane (565-75-3)
- 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-P261-P273-P240-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
- RTECS
- 3321500 · SA3321500
- TSCA
- TSCA listed
- HS Code
- 2901.1 · 2901.10.5000
- 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
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 Information2,3,4-Trimethylpentane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses changes in urine composition in 2-week intermittent oral studies of rats; [RTECS] May cause irritation; Inhalation may cause CNS depression; An aspiration hazard by ingestion (may cause lung damage); [Alfa Aesar 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
- tsca
- TSCA listed
- rtecs
- SA3321500
- 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
- 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-P261-P273-P240-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)
General Manufacturing InformationPentane, 2,3,4-trimethyl-: ACTIVE
Applications
Uses2,3,4-Trimethylpentane (2,3,4- tmp) is an isomeric compound of octane with an EC50 of 16.3 mM for 2,3,4- tmp.It can be used for its infrared spectroscopic studies and for biological activity studies such as the urinary metabolites of the potent nephrotoxic hydrocarbons 2,3,4- tmp in Fischer-344 male rats by gavage. Study. In addition, exposure of rat renal proximal tubules to 2,3,4-tmp resulted in structural changes that caused increased mitochondrial swelling, increased vesiculation, decreased microvilli and nuclear shrinkage[1-3].
General DescriptionKinetics and mechanism of reaction of OH radicals with 2,3,4-trimethylpentane in the presence of NO has been investigated. Kinetics of reactions of C6H5 radical with 2,3,4-trimethylpentane has been measured by cavity ringdown spectrometry.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 2,3,4-trimethylpentane is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has a role as a mammalian metabolite and a nephrotoxic agent. It is an alkane and a volatile organic compound.
Related reactions
0 records
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Compound notes
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