(-)-Menthyl Chloroformate - for GC derivatization, 0.1 M in Chloroform , CAS No.14602-86-9

CAS: 14602-86-9 Cat. No.: M299113 Molecular Weight: 218.72 EC Number: 672-624-7

GRADE & PURITY for GC derivatization, 0.1 M in Chloroform

Synonyms

(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl chloroformate | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl-carbonochloridate | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl carbonochloridate | J-008182 | EN300-111714 | [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexy

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

(1R, 2S, 5R)-5-methyl-2-(propan-2-yl)cyclohexyl chloroformate | (1R, 2S, 5R)-2-Isopropyl-5-methylcyclohexyl-carbonochloridate | (1R, 2S, 5R)-2-Isopropyl-5-methylcyclohexyl carbonochloridate | J-008182 | EN300-111714 | [(1R, 2S, 5R)-5-methyl-2-propan-2-ylcyclohexy

Specifications & Purity

for GC derivatization, 0.1 M in Chloroform

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

for GC derivatization

Names and Identifiers

• Canonical Smiles: CC1CCC(C(C1)OC(=O)Cl)C(C)C
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
• InChIKey: KIUPCUCGVCGPPA-KXUCPTDWSA-N
• INCHI: 1S/C11H19ClO2/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)Cl)C(C)C
• WGK Germany: 3
• Molecular Weight: 218.72
• Reaxy-Rn: 3198592
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3198592&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Organic carbonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.46
• Specific Rotation[α]: -78° (neat)
• Flash Point(°C): 70°C(lit.)
• Boil Point(°C): 109 °C/11 mmHg
• Molecular Weight: 218.720 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 218.107 Da
• Monoisotopic Mass: 218.107 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1