Isonaline 70 - 60-70% , CAS No.127-51-5

CAS: 127-51-5 Cat. No.: I117486 分子式: C₁₄H₂₂O 分子量: 206.32 EC番号: 204-846-3

グレード＆純度 60-70%

Synonyms

(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one | A889185 | ISOMETHYLIONONE (ALPHA-) | SCHEMBL160940 | (3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one | Methyl-.alpha.-isoionone | 9XP4LC555B | DTXSID7027047 | SCHEMBL221684

Storage

Room temperature

Shipped In

Normal

概要

Isonaline 70 is fragrant sensitizer added frequently to deodorants and perfumes. It is one of the allergens responsible for axillary dermatitis.

仕様

同義語

(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one | A889185 | ISOMETHYLIONONE (ALPHA-) | SCHEMBL160940 | (3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one | Methyl-.alpha.-isoionone | 9XP4LC555B | DTXSID7027047 | SCHEMBL221684

仕様と純度

60-70%

保管条件

Room temperature

入荷

Normal

名前と識別子

パブケム・シド

488195491

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488195491

カノニカル・スマイル

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

IUPAC Name

(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

InChIKey

JRJBVWJSTHECJK-PKNBQFBNSA-N

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/b11-9+

異性体SMILES

CC1=CCCC(C1/C=C(\C)/C(=O)C)(C)C

WGKドイツ

2

分子量

206.32

Reaxy-Rn

2692958

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2692958&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Alpha-branched alpha,beta-unsaturated ketones Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Sesquiterpenoid - Ionone derivative - Alpha-branched alpha,beta-unsaturated-ketone - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (1719 Activities)

Discover Target: DGAT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OR5K1 Tdark Olfactory receptor 5K1 (56 Activities)

Discover Target: OR5K1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.5
• 分子量: 206.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 206.167 Da
• Monoisotopic Mass: 206.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 318.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

よくある質問

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 127-51-5, the molecular formula is C14H22O, and the molecular weight is 206.32 g/mol. InChIKey JRJBVWJSTHECJK-PKNBQFBNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.