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6-Methyl-5-hepten-2-one

6-Methyl-5-hepten-2-one structure

CAS No:
110-93-0
Formula:
C8H14O
Chemical Name:
6-Methyl-5-hepten-2-one
Synonyms:
5-Hepten-2-one,6-methyl-;6-Methyl-5-hepten-2-one;2-Methyl-6-oxo-2-heptene;6-Methyl-Δ5-hepten-2-one;2-Methyl-2-hepten-6-one;6-Methyl-5-heptene-2-one;2-Methyl-2-heptene-6-one;2-Oxo-6-methylhept-5-ene;Sulcatone;2-Methyl-2-heptene-6-ketone;Methylheptenone;NSC 15294;NSC 66569;Prenylacetone;6-Methyl-5-hepten-2-ketone;Isoprenylacetone;129085-68-3
Categories:
Cosmetic Ingredient > Perfuming

Description

6-Methyl-5-hepten-2-one has a strong, fatty, green, citrus-like odor and bittersweet taste reminiscent of pear. CLEAR SLIGHTLY YELLOW LIQUID 6-Methyl-5-hepten-2-one is an important intermediate in the synthesis of terpenoids. Its odor properties are not impressive. It occurs in nature as a degradation product of terpenes. (Z)- and (E)-Tagetone, [3588-18-9], [6752-80-3], are major components of tagetes oil. Solanone [1937-54-8] and pseudoionone [141-10-6] are acyclicC13 ketoneswith a terpeno

6-Methyl-hepten-2-one is used in the synthesis of thyrsiferyl 23-Acetate which acts as an anti-leukemic inducer of apoptosis.

Liquid|Colourless slightly yellow liquid; strong fatty, green citrus-like odour

Sulcatone is a heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has a role as an alarm pheromone, a volatile oil component and a plant metabolite. It is a methyl ketone and a heptenone.

6-Methyl-5-hepten-2-one Basic Attributes

Molecular Weight：

126.2

Exact Mass：

126.20

BRN：

1741705

EC Number：

203-816-7

UNII：

448353S93V

NSC Number：

66569|15294

DSSTox ID：

DTXSID5021629

HScode：

2914190090

Characteristics

PSA：

17.1

XLogP3：

1.9

Appearance：

Liquid

Density：

0.8516 g/cm³ @ Temp: 20 °C

Melting Point：

173.5 °C

Boiling Point：

170-173 °C

Flash Point：

123 °F

Refractive Index：

n 20/D 1.439(lit.)

Water Solubility：

H2O: insoluble ;soluble in methanol and chloroform.

Storage Conditions：

Flammables area

Vapor Density：

4.35 (AIR= 1)

Toxicity：

The acute oral LD 50 in rats was reported as 3.5 g/kg (B'r & Griepentrog, 1967) and as 4T g/kg (3.33-5.04 g/kg) (Keating, 1972). The acute dermal LD 50 exceeded 5 g/kg (Keating, 1972).

Explosive limit：

1.1-7.3%(V)

Odor：

POWERFUL, FATTY, GREEN, CITRUS ODOR

Taste：

FRUITY TASTE

OH：

1.57e-10 cm3/molecule*sec

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1224 3/PG 3

wgk germany：

hazard class code：

10-36/37/38

safety instructions：

16-24/25

RTECS Number：

MJ9700000

Stability/Shelf Life：

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

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P303+P361+P353, P304+P340, P305+P351+P338, P312, P337+P313, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

RIDADR：

UN 1224

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P264, P280, P303+P361+P353, P305+P351+P338, P337+P313, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1750 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H226: Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P312, P337+P313, P370+P378, P403+P233, P403+P235, P405, and P501

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
SKIN/EYE IRRITATION DATA	Standard Draize test	Administration onto the skin	Rodent - rabbit	500 mg/24H	--	Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 13,859,1975
SKIN/EYE IRRITATION DATA	LD50 - Lethal dose, 50 percent kill	Oral	Rodent - rat	3500 mg/kg	Details of toxic effects not reported other than lethal dose value--	Medizin und Ernaehrung. (Stuttgart, Fed. Rep. Ger.) V.1-13, 1959-72. Discontinued. Volume(issue)/page/year: 8,244,1967
SKIN/EYE IRRITATION DATA	LD50 - Lethal dose, 50 percent kill	Administration onto the skin	Rodent - rat	>2 gm/kg	Details of toxic effects not reported other than lethal dose value--	Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 13,859,1975

Drug Information

MeSH Entry Terms：

6-methyl-5-hepten-2-one

6-Methyl-5-hepten-2-one Use and Manufacturing

Methods of Manufacturing

Methylheptenone is widely present in various essential oils. There are various methods for industrial synthesis. For example, isobutene, formaldehyde and acetone are reacted under the conditions of 250℃ and 30MPa to obtain the product.

Uses

Organic synthesis, inexpensive perfumes, fla-voring.

Air care products

Production

< 25,000 lb

Manufacturing Info：

5-Hepten-2-one, 6-methyl-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:126.20
XLogP3:1.9
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:3
Exact Mass:126.104465066
Monoisotopic Mass:126.104465066
Topological Polar Surface Area:17.1
Heavy Atom Count:9
Complexity:119
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

124803-15-2

104992-44-1

4119-97-5

4630-06-2

Material

2-Methoxypropene

Isopentene / Isoamylene

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Guide of 6-Methyl-5-hepten-2-one

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Drug Information
Use and Manufacturing
Computed Properties
Synthesis Route
Material
Recommended Suppliers
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