1,3-Adamantanediol - ≥99% , CAS No.5001-18-3

CAS: 5001-18-3 Cat. No.: A121783 분자식: C₁₀H₁₆O₂ 분자량: 168.23 Beilstein Registry Number: 7013501 EC 번호: 677-075-7

등급 & 순도 ≥99%

Synonyms

BBL012286 | 1,3-Adamantanediol | 1,3-adamantane-diol | SR-01000396850 | ?1,3-Adamantanediol | STK803145 | N-Butyl Alcohol,(S) | Z1509059210 | SCHEMBL424418 | 1,3-Dihydroxyadamantane | tricyclo[3.3.1.1~3,7~]decane-1,3-diol | AKOS016034998 | FT-0606540 | MF

Storage

Room temperature

Shipped In

Normal

사양

동의어

BBL012286 | 1,3-Adamantanediol | 1,3-adamantane-diol | SR-01000396850 | ?1,3-Adamantanediol | STK803145 | N-Butyl Alcohol,(S) | Z1509059210 | SCHEMBL424418 | 1,3-Dihydroxyadamantane | tricyclo[3.3.1.1~3,7~]decane-1,3-diol | AKOS016034998 | FT-0606540 | MF

사양 및 순도

≥99%

보관 조건

Room temperature

배송

Normal

순수함

≥99%

이름과 식별자

Pubchem Sid

504759321

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759321

정식 스마일

C1C2CC3(CC1CC(C2)(C3)O)O

IUPAC Name

adamantane-1,3-diol

InChIKey

MOLCWHCSXCKHAP-UHFFFAOYSA-N

INCHI

1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2

이성체 SMILES

C1C2CC3(CC1CC(C2)(C3)O)O

WGK 독일

3

분자량

168.23

Beilstein

7013501

Reaxy-Rn

2039954

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2039954&ln=

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: Tertiary alcohols
• Alternative Parents: Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Tertiary alcohol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

• 용해성: Solubility in Methanol very faint turbidity
• 발화점(°C): 158.5±13.6 °C
• 끓는점(°C): 320.4±10.0 °C
• 녹는점(°C): 258°C
• 분자량: 168.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.115 Da
• Monoisotopic Mass: 168.115 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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