3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

Basic Information

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CAS Number

127-51-5

Molecular Formula

C14H22O

Molecular Weight

206.33 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

121-122 ºC (9 Torr)

Flash Point

122.1±17.5 ºC,

Refractive Index

n20/D 1.495-1.505

SMILES

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CC1=CCCC(C1C=C(C)C(=O)C)(C)C

InChI

InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3

InChIKey

JRJBVWJSTHECJK-UHFFFAOYSA-N

LogP

3.904200000000003

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

318

Safety Information

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Hazard Statement

H317 May cause an allergic skin reaction
Sensitization, Skin

H412 Harmful to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Synonyms & References

English

NSC-66432
alpha-isomethyl ionone
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
CHEBI:179835
CAS-127-51-5
NS00003923
(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
METHYL .GAMMA.-IONONE
3-BUTEN-2-ONE, 3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-
Isomethylionone, alpha-
Methyl-alpha-isoionone
(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one
.alpha.-iso-Methyl ionone
HY-W127740
SCHEMBL160940
DTXSID10859248
Alpha-isomethylionone
ISOMETHYLIONONE (ALPHA-)
A889185
Q2204200
UNII-9XP4LC555B
Methyl ionone I
9XP4LC555B
.alpha. Isomethyl ionone
Isomethyl-.alpha.-ionone
Alpha-iso-methylionone, tech grade
FEMA 2714
127-51-5
.ALPHA.-ISOMETHYLIONONE [FHFI]
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, analytical standard

MDL Number

MFCD00034582

Customs Code

2914299000

FAQ

What is 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-51-5)?

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, also known as Geranylacetone, is a chemical compound with the CAS number 127-51-5. It is a colorless to light yellow liquid with a strong rose-like odor. This compound is used in the fragrance industry, research, and as a synthetic intermediate.

What are the main uses of 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-51-5)?

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is widely used as a fragrance component in perfumes and colognes. It is also employed in the research and development of pharmaceuticals and as a synthetic intermediate for other chemical compounds.

Is 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-51-5) safe?

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is considered safe for use in perfumes and cosmetics when handled properly. However, it is important to follow safety guidelines, including wearing appropriate personal protective equipment (PPE) and avoiding contact with skin and eyes. Inhalation and ingestion can be harmful.

How should 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-51-5) be stored?

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent evaporation and contamination. Store in a well-ventilated area to minimize the risk of fire and explosion.