3-(benzyloxy)cyclohexan-1-one - ≥97% , CAS No.123990-98-7

CAS: 123990-98-7 Cat. No.: C627649 분자식: C₁₃H₁₆O₂ 분자량: 204.27 PubChem CID: 11333179

GRADE & PURITY ≥97%

Synonyms

3-(benzyloxy)cyclohexanone | 123990-98-7 | rac 3-Benzyloxy-cyclohexanone | 3-phenylmethoxycyclohexan-1-one | 3-(BENZYLOXY)CYCLOHEXAN-1-ONE | MFCD16039569 | 3-Benzyloxy-cyclohexanone | AKOS015996121 | BS-43235 | P18928

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

3-(benzyloxy)cyclohexanone | 123990-98-7 | rac 3-Benzyloxy-cyclohexanone | 3-phenylmethoxycyclohexan-1-one | 3-(BENZYLOXY)CYCLOHEXAN-1-ONE | MFCD16039569 | 3-Benzyloxy-cyclohexanone | AKOS015996121 | BS-43235 | P18928

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• 정식 스마일: C1CC(CC(=O)C1)OCC2=CC=CC=C2
• IUPAC Name: 3-phenylmethoxycyclohexan-1-one
• InChIKey: DTRKMFPYPATAJO-UHFFFAOYSA-N
• INCHI: 1S/C13H16O2/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
• 이성체 SMILES: C1CC(CC(=O)C1)OCC2=CC=CC=C2
• PubChem CID: 11333179
• 분자량: 204.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Cyclic ketones Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Cyclic ketone - Ketone - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

• 분자량: 204.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 204.115 Da
• Monoisotopic Mass: 204.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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