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2-Cyclohexen-1-one

2-Cyclohexen-1-one structure

CAS No:
930-68-7
Formula:
C6H8O
Chemical Name:
2-Cyclohexen-1-one
Synonyms:
2-Cyclohexen-1-one;2-Cyclohexenone;1-Cyclohexen-3-one;3-Oxocyclohexene;NSC 59710;Cyclohexen-3-one;Cyclohexenone
Categories:
Organic Chemistry > Ketones

Description

CLEAR LIGHT YELLOW TO YELLOW LIQUID

Cyclohexenone is an organic compound which is a versatile intermediate used in the synthesis of a variety of chemical products such as pharmaceuticals and fragrances. It is a clear colorless liquid in pure state but a commercially available product is mostly yellowish liquid.

Pale yellow to yellow clear liquid; In dilution, roasted savoury aroma with a green undertone

Cyclohex-2-enone is a cyclohexenone having its C=C double bond at the 2-position.

2-Cyclohexen-1-one Basic Attributes

Molecular Weight：

96.127

Exact Mass：

96.13

EC Number：

213-223-5

UNII：

445160R1U6

NSC Number：

59710

DSSTox ID：

DTXSID1024881

HScode：

2914299000

Characteristics

PSA：

17.07000

XLogP3：

0.45

Appearance：

Pale yellow to yellow clear liquid; In dilution, roasted savoury aroma with a green undertone

Density：

0.986 g/cm³ @ Temp: 20 °C

Melting Point：

-53 °C

Boiling Point：

170 °C

Flash Point：

56.1±0.0 °C

Refractive Index：

1.481

Water Solubility：

SOLUBLE

Storage Conditions：

0-6ºC

Vapor Pressure：

760 mm Hg ( 168 °C)

Safety Information

Packing level：

Hazard category：

6.1

Transport codes：

UN 2929 6.1/PG 2

wgk germany：

hazard class code：

R22;R23/24

safety instructions：

S23-S36/37/39-S45

RTECS Number：

GW7000000

Marks：

T:Toxic;

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P280-P301 + P310-P302 + P350-P310

Hazard Statements：

H226-H301 + H331-H310

RIDADR：

UN 2929

GHS Classification：

|Danger|H226 (97.24%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P280, P284, P301+P310, P302+P350, P303+P361+P353, P304+P340, P305+P351+P338, P310, P311, P320, P321, P322, P330, P337+P313, P361, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 145 companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
SKIN/EYE IRRITATION DATA	Standard Draize test	Administration into the eye	Rodent - rabbit	98 mg	--	American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 33,338,1972
SKIN/EYE IRRITATION DATA	LD50 - Lethal dose, 50 percent kill	Oral	Rodent - rat	220 mg/kg	Details of toxic effects not reported other than lethal dose value--	American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 33,338,1972
SKIN/EYE IRRITATION DATA	LC50 - Lethal concentration, 50 percent kill	Inhalation	Rodent - rat	250 ppm/4H	Details of toxic effects not reported other than lethal dose value--	American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 33,338,1972

Drug Information

MeSH Entry Terms：

2-cyclohexen-1-one

2-Cyclohexen-1-one Use and Manufacturing

Manufacturing Info：

2-Cyclohexen-1-one: ACTIVE

Use Classification：

Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Method	Comments	Reference
Van Den Dool and Kratz RI, non-polar column, temperature ramp	Packed	SE-30	920.	temperature ramp	He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m	Buchman, O.Cao, G.-Y.Peng, C.T.Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenesJ. Chromatogr.1984, 312, 75-90.
Van Den Dool and Kratz RI, non-polar column, temperature ramp	Capillary	Supelcowax-10	1413.	temperature ramp	60. m/0.25 mm/0.25 μm, 35. C @ 5. min, 6. K/min, 195. C @ 60. min	Chung, H.Y.Fung, P.K.Kim, J.-S.Aroma impact components in commercial plain sufuJ. Agric. Food Chem.2005, 53, 5, 1684-1691.
Van Den Dool and Kratz RI, non-polar column, temperature ramp	Capillary	Supelcowax-10	1437.	temperature ramp	60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min	Chung, H.-Y.Yung, I.K.S.Ma, W.C.J.Kim, J.-S.Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometryFood Res. Int.2002, 35, 1, 43-53.
Van Den Dool and Kratz RI, non-polar column, temperature ramp	Capillary	Supelcowax-10	1425.	temperature ramp	30. m/0.25 mm/0.25 μm, He, 3. K/min, 230. C @ 30. min; T_start: 50. C	Moreira, R.F.A.Trugo, L.C.Pietroluongo, M.de Maria, C.A.B.Flavor composition of cashew (Anacardium occidentale) and marmeleiro (Croton species) honeysJ. Agric. Food Chem.2002, 50, 26, 7616-7621.
Van Den Dool and Kratz RI, non-polar column, temperature ramp	Capillary	Supelcowax-10	1437.	temperature ramp	60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min	Chung, H.Y.Yung, I.K.S.Kim, J.-S.Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methodsJ. Agric. Food Chem.2001, 49, 1, 192-202.

Computed Properties

Molecular Weight:96.13
XLogP3:0.6
Hydrogen Bond Acceptor Count:1
Exact Mass:96.057514874
Monoisotopic Mass:96.057514874
Topological Polar Surface Area:17.1
Heavy Atom Count:7
Complexity:103
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

23033-96-7

Recommended Suppliers of 2-Cyclohexen-1-one

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2-Cyclohexen-1-one

CAS No.: 930-68-7

Grade: Industrial Grade

Content: 99%

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