(1S,2S,5S)-(-)-2-Hydroxy-3-pinanone - ≥98% , CAS No.1845-25-6

CAS: 1845-25-6 Cat. No.: H121108 Molecular Weight: 168.24 Beilstein Registry Number: 3196635

GRADE & PURITY ≥98%

Synonyms

(-)-2-hydroxy-3-pinanone | Bicyclo(3.1.1)heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, (1S-(1alpha,2alpha,5alpha))- | D90966 | DTXSID70456111 | 1R_2R_5R_hydroxy_3_pinanone | AKOS015900077 | BICYCLO(3.1.1)HEPTAN-3-ONE, 2-HYDROXY-2,6,6-TRIMETHYL-, (1S-(1.ALPHA.

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(-)-2-hydroxy-3-pinanone | Bicyclo(3.1.1)heptan-3-one, 2-hydroxy-2, 6, 6-trimethyl-, (1S-(1alpha, 2alpha, 5alpha))- | D90966 | DTXSID70456111 | 1R_2R_5R_hydroxy_3_pinanone | AKOS015900077 | BICYCLO(3.1.1)HEPTAN-3-ONE, 2-HYDROXY-2, 6, 6-TRIMETHYL-, (1S-(1.ALPHA.

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2CC1C(C(=O)C2)(C)O)C
• IUPAC Name: (1S,2S,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
• InChIKey: VZRRCQOUNSHSGB-BYULHYEWSA-N
• INCHI: 1S/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m0/s1
• Isomeric SMILES: C[C@@]1([C@H]2C[C@H](C2(C)C)CC1=O)O
• WGK Germany: 3
• Molecular Weight: 168.24
• Beilstein: 3196635
• Reaxy-Rn: 2044007
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044007&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: Bicyclic monoterpenoids
• Alternative Parents: Acyloins Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pinane monoterpenoid - Bicyclic monoterpenoid - Acyloin - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

• Specific Rotation[α]: -33° (C=0.5,CHCl3)
• Flash Point(°F): 222.8 °F
• Flash Point(°C): 106 °C
• Boil Point(°C): 245°C
• Melt Point(°C): 36-38°C
• Molecular Weight: 168.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.115 Da
• Monoisotopic Mass: 168.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 244.000
• 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