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Merck
CN

W270036

Methyl cyclopentenolone hydrate

greener alternative

natural, 99%, FG

Synonym(s):

Methyl cyclopentenolone hydrate, 3-Methylcyclopentane-1,2-dione hydrate, Cyclotene hydrate

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About This Item

Empirical Formula (Hill Notation):
C6H8O2 · H2O
CAS Number:
1396995-49-5
Molecular Weight:
130.14
FEMA Number:
2700
Council of Europe no.:
758
UNSPSC Code:
12164502
PubChem Substance ID:
329830521
Flavis number:
7.056
NACRES:
NA.21
MDL number:
MFCD00149069
Organoleptic:
caramel; maple
Grade:
FG
Halal
Kosher
natural
Food allergen:
no known allergens

Key Documents

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Product Name

Methyl cyclopentenolone hydrate, natural, 99%, FG

SMILES string

O.CC1CCC(=O)C1=O

InChI

1S/C6H8O2.H2O/c1-4-2-3-5(7)6(4)8;/h4H,2-3H2,1H3;1H2

InChI key

LDLRTLHIDXJSQW-UHFFFAOYSA-N

grade

FG
Halal
Kosher
natural

reg. compliance

EU Regulation 1334/2008 & 872/2012

assay

99%

greener alternative product characteristics

Less Hazardous Chemical Syntheses
Use of Renewable Feedstocks
Learn more about the Principles of Green Chemistry.

sustainability

Greener Alternative Product

mp

104-108 °C

solubility

ethanol: soluble

application(s)

flavors and fragrances

documentation

see Safety & Documentation for available documents

food allergen

no known allergens

greener alternative category

Aligned

organoleptic

caramel; maple

Quality Level

300

Related Categories

Application

This material is found primarily as the enol form (CAS 80-71-7) in its pure, anhydrous state. Readily forms the diketone form (CAS 765-70-8) in solution.

General description

Methyl cyclopentenolone hydrate is reported to be present in some electronic cigarettes.
We are committed to bringing you greener alternative products, which adhere to one or more of The 12 Principles of Greener Chemistry. This product is Biobased and thus aligns with "Less Hazardous Chemical Syntheses" and "Use of Renewable Feedstocks".

Storage Class

11 - Combustible Solids

wgk

WGK 2

flash_point_f

Not applicable

flash_point_c

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
SHBT1095
SHBS9637
SHBQ6208
SHBQ1824
SHBP0999

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Cyclotene Hydrate, C6H8O2. H2O.
Fayle SE, et al.
Acta Crystallographica Section C, Structural Chemistry, 54(3), 404-405 (1998)
Electronic cigarettes as a harm reduction strategy for tobacco control: a step forward or a repeat of past mistakes?.
Cahn Z & Siegel M.
Journal of Public Health Policy, 32(1), 16-31 (2011)

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