1,1,3-Trimethylcyclopentane
Basic information
- CAS
4516-69-2- Standard SMILES
CC1CCC(C)(C)C1- InChIKey
OBKHYUIZSOIEPG-UHFFFAOYSA-N- Molecular formula
- C8H16
- Average molar mass
- 112.21 g/mol
- Monoisotopic mass
- 112.12520051
Overview
Cyclopentane, 1,1,3-trimethyl- is a cycloalkane.
Names & identifiers
- Preferred name
- 1,1,3-Trimethylcyclopentane
- IUPAC
- 1,1,3-trimethylcyclopentane
- English name
- 1,1,3-TRIMETHYLCYCLOPENTANE
- Molecular formula
- C8H16
- Molecular weight
- 112.21
Names & synonyms
1,1,3-TRIMETHYLCYCLOPENTANE4516-69-2Cyclopentane, 1,1,3-trimethyl-NSC 73945DTXSID30871083RefChem:70963Cyclopentane, 1,1,3trimethylDTXCID30818756Cyclopentane, 1,1,3-trimethyl-(8CI)Cyclopentane, 1,1,3-trimethyl-(8CI)(9CI)OBKHYUIZSOIEPG-UHFFFAOYSA-NCyclopentane,1,1,3-trimethyl-
Show more names
NSC739451,3-TrimethylcyclopentaneCyclopentane,1,3-trimethyl-SCHEMBL598337SCHEMBL1703037SCHEMBL3421563SCHEMBL3621809SCHEMBL7187822
Database identifiers
- CAS
4516-69-2- PubChem CID
- 20615
- DTXSID
DTXSID30871083- ChEBI
CHEBI:229259- EC Number
- 690-122-6
- Nikkaji
- J44.137F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 82
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Physical DescriptionLiquid; [ChemSampCo MSDS]
Physicochemical properties
- Melting point
- -142.44 °C · -142.44°C
- Boiling point
- 104.95 °C · 104.95°C
- Density
- 0.7439 · 0.7439
- vapor pressure
- 39.7 at · 39.7 at 25 °C (Wilhoit and Zwolinski, 1971)
- refractive index
- 1.4087 · 1.4087
- solubility
- Miscible with cyclopentane, cyclohexane, methylcyclohexane, dimethylcyclohexane
- pka
- 14 · >14 (Schwarzenbach et al., 1993)
- color
- Colorless liquid
- Water Solubility
- 3.73 mg/kg · 3.73 mg/kg at 25 °C (shake flask-GLC, Price, 1976)
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
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummaryOverexposure may cause skin and eye irritation; May have anesthetic effects (drowsiness, dizziness, and headache); [ChemSampCo MSDS] See Methylcyclopentane.
Hazard Classes and CategoriesNot Classified
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 1993
- hazard_class
- 3.1
- packing_group
- II
Suppliers
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Related reactions
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Compound notes
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