CAS No.80-71-7,Methyl cyclopentenolone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80-71-7
Name:	Methyl cyclopentenolone
Article Data:	51

Formula:	C₆H₈O₂
Molecular Weight:	112.128
Synonyms:	2-Hydroxy-1-methylcyclopenten-3-one;2-Hydroxy-3-methyl-2-cyclopenten-1-one;2-Hydroxy-3-methyl-2-cyclopentene-1-one;2-Hydroxy-3-methyl-2-cyclopentenone;3-Methyl-2-hydroxy-2-cyclopentenone;3-Methylcyclopent-2-en-2-ol-1-one;Corylon;Corylone;Cycloten;Cyclotene;Cyclotene (odorant);Maple lactone;NSC133445;NSC 84226;
EINECS:	201-303-2
Density:	1.225 g/cm³
Melting Point:	104-108 °C
Boiling Point:	245.2 °C at 760 mmHg
Flash Point:	100.7 °C
Solubility:	easily soluble in boiling water
Appearance:	White crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38-43
Safety:	26-36/37-24/25-22
PSA:	37.30000
LogP:	1.18130

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of 2-Hydroxy-3-methyl-2-cyclopenten-1-one is 2-hydroxy-3-methylcyclopent-2-en-1-one. With the CAS registry number 80-71-7, it is also named as Cyclotene. The product's category is Clcohol Flavor. It is white crystalline powder which is easily soluble in boiling water, soluble in ethanol, acetone and propylene glycol, and slightly soluble in most non-volatile oil. Besides, this chemical can be obtained by methyl furan and dimethylamine. When heated to decomposition it emits acrid smoke and fumes.

The other characteristics of 2-Hydroxy-3-methyl-2-cyclopenten-1-one can be summarized as: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.75; (8)ACD/KOC (pH 7.4): 34.22; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 29.08 cm³; (14)Molar Volume: 91.4 cm³; (15)Polarizability: 11.52×10^-24 cm³; (16)Surface Tension: 49.8 dyne/cm; (17)Enthalpy of Vaporization: 56.04 kJ/mol; (18)Vapour Pressure: 0.00484 mmHg at 25°C; (19)Tautomer Count: 16; (20)Exact Mass: 112.05243; (21)MonoIsotopic Mass: 112.05243; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 8; (24)Complexity: 156.

Uses of 2-Hydroxy-3-methyl-2-cyclopenten-1-one: It is used as synergist of flavor and sweetness. It is mainly used for the preparation of essence such as maple, fumigation, cream hard candy and apricot. In addition, this chemical can react with chloro-trimethyl-silane to get 1-methyl-2,3-bis(trimethylsilyloxy)-1,3-cyclopentadiene. This reaction needs reagent triethylamine, LiBr and solvent tetrahydrofuran. The yield is 93%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1C(/O)=C(/C)CC1
2. InChI:InChI=1/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
3. InChIKey:CFAKWWQIUFSQFU-UHFFFAOYAU

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
guinea pig	LD50	oral	1400mg/kg (1400mg/kg)	Food and Cosmetics Toxicology. Vol. 14, Pg. 809, 1976.
mouse	LDLo	intraperitoneal	500mg/kg (500mg/kg)	Food and Cosmetics Toxicology. Vol. 14, Pg. 809, 1976.
rat	LDLo	intraperitoneal	500mg/kg (500mg/kg)	Food and Cosmetics Toxicology. Vol. 14, Pg. 809, 1976.