1,3-Propanediol - ≥98% , CAS No.504-63-2

CAS: 504-63-2 Cat. No.: P108208 분자식: C₃H₈O₂ 분자량: 76.09 Beilstein Registry Number: 969155 EC 번호: 207-997-3

등급 & 순도 ≥98%

Synonyms

2-Deoxyglycerol | .beta.-Propylene glycol | beta-Propylene glycol | 1,3-Propylene glycol | Propane-1,3-diol | omega-Propanediol | 1,3-Dihydroxypropane | 2-(Hydroxymethyl)ethanol | Trimethylene glycol | 1,3-Propylenediol

Storage

Room temperature,Desiccated

Shipped In

Normal

사양

동의어

2-Deoxyglycerol | .beta.-Propylene glycol | beta-Propylene glycol | 1,3-Propylene glycol | Propane-1,3-diol | omega-Propanediol | 1,3-Dihydroxypropane | 2-(Hydroxymethyl)ethanol | Trimethylene glycol | 1,3-Propylenediol

사양 및 순도

≥98%

보관 조건

Room temperature,Desiccated

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

504751948

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751948

정식 스마일

C(CO)CO

IUPAC Name

propane-1,3-diol

InChIKey

YPFDHNVEDLHUCE-UHFFFAOYSA-N

INCHI

1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

이성체 SMILES

C(CO)CO

WGK 독일

1

RTECS

TY2010000

분자량

76.09

Beilstein

969155

Reaxy-Rn

969155

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969155&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: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• External Descriptors: a small molecule

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Miscible with water and alcohol.
• 굴절률: 1.44
• 발화점(°F): 165 °F
• 발화점(°C): 74 °C
• 끓는점(°C): 214°C
• 녹는점(°C): -27°C
• 분자량: 76.090 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 76.0524 Da
• Monoisotopic Mass: 76.0524 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 12.400
• 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