(-)-Dihydrocarvyl acetate - ≥97%, mixture of isomers , CAS No.20777-49-5

CAS: 20777-49-5 Cat. No.: D102534 Formula: C₁₂H₂₀O₂ Peso molecolare: 196.29 Beilstein Registry Number: 2443836 Numero EC: 244-029-9

GRADE & PURITY ≥97%, mixture of isomers

Synonyms

8-p-Menthen-2-yl acetate | Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate | MFCD00001501 | Dihydrocarveol acetate | Dihydrocarvyl acetate | neo-Isodihydrocarveol, acetate | 5-Isopropenyl-2-methylcyclohexyl acetate, (1.alpha.,2.beta.,5.alpha.)- | p-M

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

8-p-Menthen-2-yl acetate | Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate | MFCD00001501 | Dihydrocarveol acetate | Dihydrocarvyl acetate | neo-Isodihydrocarveol, acetate | 5-Isopropenyl-2-methylcyclohexyl acetate, (1.alpha.,2.beta.,5.alpha.)- | p-M

Specifiche e purezza

≥97%, mixture of isomers

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

488183113

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183113

Sorrisi canonici

CC1CCC(CC1OC(=O)C)C(=C)C

IUPAC Name

(2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate

InChIKey

TUSIZTVSUSBSQI-UHFFFAOYSA-N

INCHI

1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3

Isomeri SMILES

CC1CCC(CC1OC(=O)C)C(=C)C

WGK Germania

2

RTECS

OT0210000

Peso molecolare

196.29

Beilstein

2443836

Reaxy-Rn

2443836

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2443836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.459
• Punto di infiammabilità (°F): 90 °C
• Punto di infiammabilità (°C): 90°C
• Punto di ebollizione (°C): 232-234°C
• Peso molecolare: 196.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 196.146 Da
• Monoisotopic Mass: 196.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 232.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1