2-Methyl-2-propyl-1,3-propanediol - ≥98%(GC) , CAS No.78-26-2

CAS: 78-26-2 Cat. No.: M136037 Molecular Weight: 132.2 Beilstein Registry Number: 1(1)254 EC Number: 201-099-5

GRADE & PURITY ≥98%(GC)

Synonyms

A839382 | FT-0671937 | 1,3-Propanediol, 2-methyl-2-propyl- | EN300-18227 | 2-methyl-2-propyl-1,3-dihydroxypropane | 2-Methyl-2-n-propyl-1,3-propanediol | 2-Methyl-2-propyl-1,3-propanediol | CARISOPRODOL IMPURITY C [EP IMPURITY] | 1, 2-methyl-2-propyl- | N

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A839382 | FT-0671937 | 1, 3-Propanediol, 2-methyl-2-propyl- | EN300-18227 | 2-methyl-2-propyl-1, 3-dihydroxypropane | 2-Methyl-2-n-propyl-1, 3-propanediol | 2-Methyl-2-propyl-1, 3-propanediol | CARISOPRODOL IMPURITY C [EP IMPURITY] | 1, 2-methyl-2-propyl- | N

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CCCC(C)(CO)CO
• IUPAC Name: 2-methyl-2-propylpropane-1,3-diol
• InChIKey: JVZZUPJFERSVRN-UHFFFAOYSA-N
• INCHI: 1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3
• Isomeric SMILES: CCCC(C)(CO)CO
• WGK Germany: 1
• RTECS: TY9386000
• Molecular Weight: 132.2
• Beilstein: 1(1)254
• Reaxy-Rn: 1734432
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1734432&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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: 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

• Flash Point(°F): 266 °F
• Flash Point(°C): 130 °C
• Boil Point(°C): 230 °C
• Melt Point(°C): 57 °C
• Molecular Weight: 132.200 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 132.115 Da
• Monoisotopic Mass: 132.115 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 67.300
• 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

References

1. Chi Dequan, Liu Fei, Hao Chuncheng, Chen Jing, Na Haining, Zhu Jin.  (2018)  Identification of side chain effect as an important factor influencing the secondary relaxation of polyesters containing cyclohexylene ring.  JOURNAL OF MATERIALS SCIENCE,  53  (8): (6239-6250).  [PMID:] [10.1007/s10853-017-1984-7]