(1alpha,2alpha,4beta)-1,2,4-Trimethylcyclopentane
Basic information
- CAS
16883-48-0- Standard SMILES
CC1CC(C)C(C)C1- InChIKey
PNUFYSGVPVMNRN-UHFFFAOYSA-N- Molecular formula
- C8H16
- Average molar mass
- 112.21 g/mol
- Monoisotopic mass
- 112.12520051
Overview
1,2,4-trimethyl-Cyclopentane is a cycloalkane.
Names & identifiers
- Preferred name
- (1alpha,2alpha,4beta)-1,2,4-Trimethylcyclopentane
- IUPAC
- 1,2,4-trimethylcyclopentane
- English name
- cis,trans,cis-1,2,4-Trimethylcyclopentane
- Molecular formula
- C8H16
- Molecular weight
- 112.21
Names & synonyms
(1alpha,2alpha,4beta)-1,2,4-TrimethylcyclopentaneRefChem:1049369225-441-84850-28-61,2,4-TRIMETHYLCYCLOPENTANE2815-58-9(1alpha,2alpha,4alpha)-1,2,4-Trimethylcyclopentane16883-48-0Cyclopentane, 1,2,4-trimethyl-, (1.alpha.,2.beta.,4.alpha.)-(1alpha,2beta,4alpha)-1,2,4-Trimethylcyclopentane1-trans-2,cis-4-Trimethylcyclopentane1-trans-2-trans-4-Trimethylcyclopentane
Show more names
Cyclopentane, 1,2,4-trimethyl-, (1α,2β,4α)-Cyclopentane, 1,2,4-trimethyl-, (1alpha,2beta,4alpha)-cis,trans,cis-1,2,4-Trimethylcyclopentanetrans-1,2,cis-1,4-1,2,4-Trimethylcyclopentane
2613-72-1EINECS 220-564-3EINECS 240-918-01.alpha.,2.beta.,4.alpha.-Trimethylcyclopentane1,2,4-trimethyl-CyclopentaneSCHEMBL1760686SCHEMBL4940627SCHEMBL8319493
Database identifiers
- CAS
16883-48-0、2613-72-1、2815-58-9、4850-28-6- PubChem CID
- 17779
- DTXSID
DTXSID00870987- ChEBI
CHEBI:229310- EC Number
- 220-564-3、225-441-8、240-918-0
- Nikkaji
- J179.395K
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 66.1
Experimental & physicochemical properties
Solvents
Solvents -> Aliphatics, Saturated (<C12)
Solvents -> Aliphatics, Saturated (<C12)
Physical DescriptionLiquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -130.78 °C · -130.78°C
- Boiling point
- 109.85 °C · 109.85°C
- Density
- 0.743 · 0.7430
- refractive index
- 1.4081 · 1.4081
- Henry's Law Constant
- 1.4 · 1.4×10-5 mol/(m3Pa) at 25℃, Yaws (2003)
- EPA Substance Registry System
- 1 · Cyclopentane, 1,2,4-trimethyl-, (1.alpha.,2.beta.,4.alpha.)- (16883-48-0)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
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 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Hazard information
Hazards Summary
An irritant; Toxic by ingestion; [Sigma-Aldrich MSDS] See Methylcyclopentane.
See Methylcyclopentane.
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flam. Liq. 2 (100%)
Flam. Liq. 2 (100%)
Toxicology
Adverse Effects
Neurotoxin - Acute solvent syndrome
Neurotoxin - Acute solvent syndrome
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- Hazard statements
- H225
- Precautionary statements
- P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Applications
Uses1-trans-2-cis-4-Trimethylcyclopentane-d3 is the isotope analog of 1-trans-2-cis-4-Trimethylcyclopentane. 1-trans-2-cis-4-Trimethylcyclopentane is a building block used for the synthesis of some chemical compounds. It is a component of gasoline.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
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Compound notes
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