Cashmeran - ≥98%(mixture of isomers) , CAS No.33704-61-9

CAS: 33704-61-9 Cat. No.: C345408 Molecular Weight: 206.32 EC Number: 251-649-3

GRADE & PURITY ≥98%(mixture of isomers)

Synonyms

6,7-Dihydro-1,1,2,3,3-pentamethyl-4-(5H)indanone | 6,7-Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone | 1,2,3,5,6,7-Hexahydro-1,1,2,3,3-pentamethyl-4H-inden-4-one | DIHYDRO PENTAMETHYLINDANONE [INCI] | EC 251-649-3 | DPMI 10 microg/mL in Cyclohexane | Musk

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Cashmeran is a synthetic musk fragrance compound used in personal care products which can be found in the environment and the human body.

Specifications

Synonyms

6, 7-Dihydro-1, 1, 2, 3, 3-pentamethyl-4-(5H)indanone | 6, 7-Dihydro-1, 1, 2, 3, 3-pentamethyl-4(5H)-indanone | 1, 2, 3, 5, 6, 7-Hexahydro-1, 1, 2, 3, 3-pentamethyl-4H-inden-4-one | DIHYDRO PENTAMETHYLINDANONE [INCI] | EC 251-649-3 | DPMI 10 microg/mL in Cyclohexane | Musk

Specifications & Purity

≥98%(mixture of isomers)

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(mixture of isomers)

Names and Identifiers

• Canonical Smiles: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C
• IUPAC Name: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one
• InChIKey: MIZGSAALSYARKU-UHFFFAOYSA-N
• INCHI: 1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3
• Isomeric SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C
• Molecular Weight: 206.32
• Reaxy-Rn: 2098244
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2098244&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• 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

Chemical and Physical Properties

• Sensitivity: Heat sensitive；Air sensitive；Light sensitive
• Molecular Weight: 206.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• 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: 344.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1