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

CAS: 127-51-5 Cat. No.: I117486 Fórmula: C₁₄H₂₂O Peso molecular: 206.32 Número CE: 204-846-3

GRAU & PUREZA 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

Visão geral

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

Especificações

Sinónimos

(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

Especificações e pureza

60-70%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Pubchem Sid

488195491

Pubchem Sid Url

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

Sorrisos canónicos

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+

SMILES isoméricas

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

WGK Alemanha

2

Peso molecular

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
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Índice de refração: 1.5
• Peso molecular: 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

Perguntas frequentes

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.