3-Methoxycyclopent-2-en-1-one

HCID 643476

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Basic information

CAS: 4683-50-5
Standard SMILES: COC1=CC(=O)CC1
InChIKey: DTWCFCILAJVNPE-UHFFFAOYSA-N
Molecular formula: C6H8O2
Average molar mass: 112.13 g/mol
Monoisotopic mass: 112.0524295

Names & identifiers

Preferred name: 3-Methoxycyclopent-2-en-1-one
IUPAC: 3-methoxycyclopent-2-en-1-one
English name: 3-Methoxy-2-cyclopenten-1-one
Molecular formula: C6H8O2
Molecular weight: 112.13

Names & synonyms

3-methoxycyclopent-2-en-1-one2-cyclopenten-1-one, 3-methoxy-RefChem:503260960-614-8InChI=1/C6H8O2/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3-Methoxycyclopent-2-enone4683-50-53-Methoxy-2-cyclopenten-1-one3-methoxy-2-cyclopentenoneMFCD001922673-methoxy-cyclopent-2-enone3-methoxycyclopentenone

Show more names

3-Methoxy-2-cyclopenten-1-one 99%

3-Methoxy-2-cyclopenten-1-one, 99%AS-38016CS-0040746EN300-57099SCHEMBL4503333-methoxy-2-cyclopentene-1-oneDTXSID90349192EAA68350

Database identifiers

CAS: 4683-50-5
PubChem CID: 643476
DTXSID: DTXSID90349192
EC Number: 960-614-8
Nikkaji: J109.515C

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 135

Physicochemical properties

Melting point: 49 · 49-53 °C (lit.)
Boiling point: 214.9 · 214.9±29.0 °C(Predicted)
Density: 1.06 · 1.06±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
Appearance: Brown to dark brown Solid
InChI: 1S/C6H8O2/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3
InChIKey: DTWCFCILAJVNPE-UHFFFAOYSA-N
SMILES: COC1=CC(=O)CC1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2914500090 · 2914500090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2914500090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Methoxy-2-cyclopenten-1-one (3-methoxycyclopent-2-enone) may be used in the following studies:Synthesis of 3-cyclopentyl-2-cyclopenten-1-one.As a starting material in the synthesis of 3-alkyl-2-aryl-2-cyclopenten-1-one oxime derivatives and kjellmanianone, an antibiotic.As one of the reagent in the synthesis of 3-aryl enones.Preparation of 1:1 diastereomeric mixture of TBS (tert-butyldimethylsilyl)-protected enones.

General Description3-Methoxy-2-cyclopenten-1-one (3-methoxycyclopent-2-enone) is a 3-methoxycycloalk-2- enone.