3-Methylcyclopentan-1,2-dion

3-Methyl-1,2-cyclopentanedione

HCID 61209CAS 765-70-8

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Grundinformationen

Standard-SMILES: CC1CCC(=O)C1=O
InChIKey: OACYKCIZDVVNJL-UHFFFAOYSA-N
Summenformel: C6H8O2
Durchschnittliche Molmasse: 112,13 g/mol
Monoisotopische Masse: 112,0524295

Überblick

3-Methyl-1,2-cyclopentanedione is a cyclic ketone.

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-1,2-cyclopentanedione
IUPAC: 3-methylcyclopentane-1,2-dione
Lokaler Name: 3-Methylcyclopentan-1,2-dion
Englischer Name: 3-Methyl-1,2-cyclopentanedione
Summenformel: C6H8O2
Molmasse: 112.13

Namen und Synonyme

765-70-83-Methyl-1,2-cyclopentanedione1,2-CYCLOPENTANEDIONE, 3-METHYL-DTXSID3047716DTXCID2027709RefChem:503360Methylcyclopentenolone (diketo2-hydroxy-3-methylcyclopent-2-en-1-one; 3-methylcyclopentane-1,2-dione212-154-83-Methylcyclopentane-1,2-dioneMFCD00001417Methylcyclopentenolone (diketo form)

Weitere Namen anzeigen

MCPMAPLE LACTONE2-HYDROXY-3-METHYL-2-CYCLOPENTEN-1-ONE2-HYDROXY-3-METHYL-2-CYCLOPENTENONE3-Methylcyclopenta-1,2-dione3-Methyl-1,2-cyclopentadione2-Cyclopentanedione,3-methyl-1

EINECS 212-154-8methyl-cyclopentenolone3-Methyl-1.2-cyclopentanedioneFEMA 2700CHEBI:173373AKOS0168439423-Methyl-1,2-cyclopentanedione, 99%Methylcyclopentenolone (natural)

Datenbank-Bezeichner

CAS: 765-70-8
PubChem CID: 61209
DTXSID: DTXSID3047716
ChEMBL: CHEMBL371371
ChEBI: CHEBI:173373
EC Number: 212-154-8
Nikkaji: J193.136I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 137

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

FragrancesFragrance Ingredient (3-Methylcyclopentane-1,2-dione) -> IFRA transparency List

Melting Point106.5 - 107 °C

Physical Description · 2 Einträge

Off-white crystalline powder; [Alfa Aesar MSDS]

Solid

Physikochemische Eigenschaften

Schmelzpunkt: 104 · 104-108 °C(lit.)
Siedepunkt: 170.05 °C · 170.05°C (rough estimate)
Dichte: 1.0795 · 1.0795 (rough estimate)
Brechungsindex: 1.455 · 1.4550 (estimate)
FEMA: 2700 · 2700 | METHYLCYCLOPENTENOLONE
Flammpunkt: 100 °C · 100 °C
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: soluble in Methanol
Aggregatzustand: Powder
Farbe: White to off-white
Geruch (Odor): 10 % · at 10.00 % in dipropylene glycol. sweet caramel maple sugar coffee woody
Geruchsart: caramellic
Wasserlöslichkeit: soluble
JECFA Number: 418 · 418
BRN: 2076520 · 2076520
InChI: 1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
InChIKey: OACYKCIZDVVNJL-UHFFFAOYSA-N
SMILES: CC1CCC(=O)C1=O
LogP: 0.04 · 0.04
CAS Datenbank: 765 · 765-70-8(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,2-Cyclopentanedione, 3-methyl-(765-70-8)
EPA chemische Informationen: 1 · 1,2-Cyclopentanedione, 3-methyl- (765-70-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 99% (206 of 208) of all reports.

Not Classified

Aggregated GHS information provided per 208 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 1,2-Cyclopentanedione, 3-methyl-

1,2-Cyclopentanedione, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29142900
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 22-24/25-36/37-26-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

UsesA peroxynitrite scavenger isolated from coffee extract. [ChemIDplus] Used as a flavoring agent; [FDA]

Household ProductsInformation on 1 consumer products that contain 3-Methyl-1,2-cyclopentanedione in the following categories is provided:

Use ClassificationFragrance Ingredients

General Manufacturing Information1,2-Cyclopentanedione, 3-methyl-: ACTIVE

Anwendungen · 2 Einträge

BeschreibungMethylcyclopentenolone has a sweet flavor somewhat similar to licorice.

OccurrenceReported formed during the dry distillation of wood; found also in the corresponding tar oil; identified in fenugreek. Also reported found in black currants, onion, wheat bread, cured and cooked pork, beer, cocoa, coffee, barley, filbert, almond, sukiyaki, licorice, dried bonito and roasted chicory root