1,4-Pentanediol - ≥98% , CAS No.626-95-9

CAS: 626-95-9 Cat. No.: P171240 Peso molecular: 104.15 Número EC: 210-973-5 PubChem CID: 79083

GRADE & PURITY ≥98%

Synonyms

AKOS024462638 | 1,4-Pentanediol, 99% | EN300-172378 | MFCD00004560 | DTXSID20870727 | GLOBUAZSRIOKLN-UHFFFAOYSA- | EINECS 210-973-5 | AI3-08028 | FT-0690903 | AS-30506 | SY239899 | InChI=1/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3 | SCHEMBL50388 | Pentane-1,

Storage

Room temperature

Shipped In

Normal

Descripción general

At 573K, 1, 4-pentadiol is dehydrated in an aqueous solution to produce a five-element ether, 2-methyltetrahydrofuran 

Application：

1, 4-pentaediol can be used to prepare poly (protoate)

Specifications

Sinónimos

AKOS024462638 | 1, 4-Pentanediol, 99% | EN300-172378 | MFCD00004560 | DTXSID20870727 | GLOBUAZSRIOKLN-UHFFFAOYSA- | EINECS 210-973-5 | AI3-08028 | FT-0690903 | AS-30506 | SY239899 | InChI=1/C5H12O2/c1-5(7)3-2-4-6/h5-7H, 2-4H2, 1H3 | SCHEMBL50388 | Pentane-1,

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488185678
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185678
• Sonrisas canónicas: CC(CCCO)O
• IUPAC Name: pentane-1,4-diol
• InChIKey: GLOBUAZSRIOKLN-UHFFFAOYSA-N
• INCHI: 1S/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3
• Isómeros SMILES: CC(CCCO)O
• WGK Alemania: 3
• PubChem CID: 79083
• Peso molecular: 104.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Secondary alcohols
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.447
• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): >113 °C
• Punto de ebullición (°C): 72-73 °C/0.03 mmHg
• Peso molecular: 104.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 104.084 Da
• Monoisotopic Mass: 104.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 37.100
• 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

Referencias

1. Dongying Yan, Ruilin Feng, Yanlong Qi, Chenxi Bai.  (2023)  Highly Selective Production of Renewable 1,3-Pentadiene from 1,4-Pentanediol over an Acid–Base (K–Ce/ZrSi) Catalyst by Adjusting the Parallel-Reaction Pathway.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.2c03765]

2. Hongxing Wang, Yueqing Wang, Long Huang, Anying Geng, Fengjiao Yi, Yulei Zhu, Yongwang Li.  (2022)  Continuous production of 1,4-pentanediol from ethyl levulinate and industrialized furfuryl alcohol over Cu-based catalysts.  Sustainable Energy & Fuels,  6  (10): (2449-2461).  [PMID:] [10.1039/D2SE00304J]

3. Haijun Guo, Shuai Ding, Hairong Zhang, Can Wang, Fen Peng, Lian Xiong, Xinde Chen, Xinping Ouyang.  (2021)  Improvement on the catalytic performances of butyl levulinate hydrogenation to γ-valerolactone over self-regenerated CuNiCoB/Palygorskite catalyst.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2021.111483]

4. Cui Kai, Qian Wei, Shao Zhengjiang, Zhao Xiuge, Gong Honghui, Wei Xinjia, Wang Jiajia, Chen Manyu, Cao Xiaoming, Hou Zhenshan.  (2021)  Ru Nanoparticles on a Sulfonated Carbon Layer Coated SBA-15 for Catalytic Hydrogenation of Furfural into 1, 4-pentanediol.  CATALYSIS LETTERS,  151  (9): (2513-2526).  [PMID:] [10.1007/s10562-020-03520-5]

5. Zixin Zhong, Yingdan Ye, Yibin Zhang, Weichen Du, Zhaoyin Hou.  (2024)  Alkali-Free Oxidation of 1,2-Propanediol to Lactic Acid over Intermetallic Cu1Pt Compounds.  LANGMUIR,      [PMID:39588808] [10.1021/acs.langmuir.4c03138]

6. Rui Kang, Dayi Guo, Xinyi Luo, Hui Pan.  (2024)  One-pot cascade conversion of ethyl levulinate to 1,4-pentanediol over CuZr/CoOx catalyst.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2024.159681]

7. Fan Li, Wenhan Li, Quanxing Zhang, Lianlian Song, Dongpei Zhang, Yuanyuan Ren, Honghong Shi, Wenjuan Yan, Xin Jin, Chaohe Yang.  (2025)  Aqueous Oxidation of 1,5-Pentanediol to Glutaric Acid Over Pt-Based Catalysts in a Base-Free Medium.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.5c02159]

8. Xiaoqiang Liu, Rong Liu, Guangping An, Shunjiang Guo.  (2025)  Macroscale superlubricity of viscous base oils achieved on soft epoxy resin coatings: The effects of molecular structure of oils containing hydroxyl groups.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2025.163126]

9. Yushu Tian, Min Wang, Jiadong Wang, Yi Wei, Yixuan Chang, Xuan Qin, Liqun Zhang.  (2026)  Tuning Hard-Segment Regularity for Microphase Control and Property Enhancement in Hydroxyl-Terminated Polybutadiene-Based Polyurethane Elastomers.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.5c02654]