(S)-(+)-3-하이드록시-2,2-디메틸시클로헥사논 - ≥95% , CAS No.87655-21-8

CAS: 87655-21-8 Cat. No.: S161361 분자식: C₈H₁₄O₂ 분자량: 142.2 PubChem CID: 11018979

GRADE & PURITY ≥95%

Synonyms

H0887 | MFCD00671542 | D90971 | AKOS015855559 | (3S)-3-Hydroxy-2,2-dimethylcyclohexan-1-one | (S)-(+)-3-Hydroxy-2,2-dimethylcyclohexanone | (S)-3-hydroxy-2,2-dimethylcyclohexan-1-one | (3S)-2,2-dimethyl-3-hydroxycyclohexanone | DTXSID70452017 | SCHEMBL107

Storage

Room temperature

Shipped In

보통

Specifications

동의어

H0887 | MFCD00671542 | D90971 | AKOS015855559 | (3S)-3-Hydroxy-2,2-dimethylcyclohexan-1-one | (S)-(+)-3-Hydroxy-2,2-dimethylcyclohexanone | (S)-3-hydroxy-2,2-dimethylcyclohexan-1-one | (3S)-2,2-dimethyl-3-hydroxycyclohexanone | DTXSID70452017 | SCHEMBL107

사양 및 순도

≥95%

보관 조건

Room temperature

배송

보통

순수함

≥95%

이름과 식별자

• Pubchem Sid: 488197061
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197061
• 정식 스마일: CC1(C(CCCC1=O)O)C
• IUPAC Name: (3S)-3-hydroxy-2,2-dimethylcyclohexan-1-one
• InChIKey: MAGFJLNBFXFQGX-LURJTMIESA-N
• INCHI: 1S/C8H14O2/c1-8(2)6(9)4-3-5-7(8)10/h6,9H,3-5H2,1-2H3/t6-/m0/s1
• 이성체 SMILES: CC1([C@H](CCCC1=O)O)C
• PubChem CID: 11018979
• 분자량: 142.2
• Reaxy-Rn: 4243539

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic alcohols and derivatives
• Alternative Parents: Secondary alcohols Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
• 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

화학 및 물리적 특성

• 굴절률: 1.48
• 특정 회전[α]: 23° (C=1,CHCl3)
• 분자량: 142.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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