CAS 1757-42-2 3-Methylcyclopentanone (HCID 15650)

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Basic information

CAS: 1757-42-2
Standard SMILES: CC1CCC(=O)C1
InChIKey: AOKRXIIIYJGNNU-UHFFFAOYSA-N
Molecular formula: C6H10O
Average molar mass: 98.14 g/mol
Monoisotopic mass: 98.07316494

Overview

3-methylcyclopentanone is a member of cyclopentanones.

Names & identifiers

Preferred name: 3-Methylcyclopentanone
IUPAC: 3-methylcyclopentan-1-one
English name: 3-Methylcyclopentanone
Molecular formula: C6H10O
Molecular weight: 98.14

Names & synonyms

3-METHYLCYCLOPENTANONE1757-42-23-methylcyclopentan-1-oneDTXSID201023930RefChem:94874DTXCID701412475Cyclopentanone, 3-methyl-DL-3-Methylcyclopentanone3-Methyl-1-cyclopentanoneMFCD000014163-Methylcyclopentanone, (+/-)-(+/-)-3-methylcyclopentanone

Show more names

DL-3-MetUNII:N603804P523-MethylcyclopentaCyclopentanone,3-methyl-1-Methyl-3-cyclopentanone3-Methylcyclopentanone 99%

NSC-25212N603804P52Cyclopentanone, 3-methyl-, (R)-UNII-N603804P52(+/-)-3-Methylcyclopentanone; 1-Methyl-3-cyclopentanone; 3-Methyl-1-cyclopentanone; 3-Methylcyclopentanone; NSC 25212EINECS 217-148-9NSC 252123-methyl cyclopentanone

Database identifiers

CAS: 1757-42-2
PubChem CID: 15650
DTXSID: DTXSID201023930
ChEBI: CHEBI:195512
UNII

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 86.2

Experimental & physicochemical properties

SolventsSolvents -> Ketones (<C12)

Physical DescriptionColorless or pale yellow liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: -58 ℃ · -58℃
Boiling point: 145 °C · 145 °C(lit.)
Density: 0.913 g/mL · 0.913 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.434(lit.)
Flash point: 98 °F · 98 °F
storage temp.: Flammables area
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Liquid
color: Clear slightly yellow
Water Solubility: soluble
BRN: 1305074 · 1305074
InChI: 1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Cyclopentanone.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 29142900
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Hazard Classifications

Chemistry & industry

Applications · 3 items

Uses3-Methylcyclopentanone is a metabolite used for the synthesis of various pharmaceutical derivatives and was found to be a degredation product of Phytosterols.

General Description3-Methylcyclopentanone is a monocyclic ketone and its optical rotatory dispersion has been studied under isolated and solvated conditions to explore the role of ring size/morphology. The vibrationally resolved electronic circular dichroism (ECD) spectra of (R)-(+)-3-methylcyclopentanone in gas phase was evaluated by density functional theory.