3-Pentanol - ≥99% , CAS No.584-02-1

CAS: 584-02-1 Cat. No.: P109359 Molecular Weight: 88.15 Beilstein Registry Number: 1730964 EC Number: 209-526-7

GRADE & PURITY ≥99%

Synonyms

BRN 1730964 | 3-Pentanol, purum, >=98.0% (GC) | 4-01-00-01662 (Beilstein Handbook Reference) | DTXSID8060400 | X4ELC182I5 | EINECS 209-526-7 | Pentan-3-ol | SB83759 | UNII-X4ELC182I5 | UN 2706 | (C2H5)2CHOH | CHEBI:77519 | Diethylcarbinol | Pentanol-3 | A

Storage

Room temperature

Shipped In

Normal

Overview

3-Pentanol can be used as: 
• A starting material for the preparation of liquid crystals, 1-ethylpropyl (R)-2-[4-(4′-alkoxybiphenylcarbonyloxy)-phenoxy]propionates by reacting with chiral (S)-lactic acid.

• Solvent/reductant in the catalytic deoxydehydration reaction of C4−C6 sugar alcohols into linear polyene using methyltrioxorhenium as a catalyst.

• A reactant for the synthesis of 3-(4-bromophenyloxy)pentane by reacting with 4-bromophenol via base-catalyzed Mitsunobu reaction

Specifications

Synonyms

BRN 1730964 | 3-Pentanol, purum, >=98.0% (GC) | 4-01-00-01662 (Beilstein Handbook Reference) | DTXSID8060400 | X4ELC182I5 | EINECS 209-526-7 | Pentan-3-ol | SB83759 | UNII-X4ELC182I5 | UN 2706 | (C2H5)2CHOH | CHEBI:77519 | Diethylcarbinol | Pentanol-3 | A

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181338
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181338
• Canonical Smiles: CCC(CC)O
• IUPAC Name: pentan-3-ol
• InChIKey: AQIXEPGDORPWBJ-UHFFFAOYSA-N
• INCHI: 1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
• Isomeric SMILES: CCC(CC)O
• WGK Germany: 1
• RTECS: SA5075000
• UN Number: 1987
• Packing Group: I
• Molecular Weight: 88.15
• Beilstein: 1730964
• Reaxy-Rn: 1730964
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730964&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: Secondary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: 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: secondary alcohol

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in acetone, benzene, ethanol and diethyl ether.
• Refractive Index: 1.409-1.11
• Flash Point(°F): 93.2 °F
• Flash Point(°C): 40℃
• Boil Point(°C): 114-116°C
• Melt Point(°C): -8 °C
• Molecular Weight: 88.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 88.0888 Da
• Monoisotopic Mass: 88.0888 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 23.100
• 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. Meihua Gao, Zhiyin Yao, Na Du, Quanhua Deng, Lijing Liu, Jianqiang Liu, Wanguo Hou.  (2021)  Sodium Monododecylphosphate Vesicles Formed in Alcohol/Water Mixtures.  ChemNanoMat,  7  (5): (553-560).  [PMID:] [10.1002/cnma.202100013]

2. Lele Jin, Wenzhi Li, Qiying Liu, Longlong Ma, Chao Hu, Ajibola T. Ogunbiyi, Mingwei Wu, Qi Zhang.  (2019)  High performance of Mo-promoted Ir/SiO2 catalysts combined with HZSM-5 toward the conversion of cellulose to C5/C6 alkanes.  BIORESOURCE TECHNOLOGY,      [PMID:31796376] [10.1016/j.biortech.2019.122492]

3. Lele Jin, Wenzhi Li, Qiying Liu, Longlong Ma, Song Li, Yang Liu, Baikai Zhang, Qi Zhang.  (2019)  Catalytic conversion of cellulose to C5/C6 alkanes over Ir-VOx/SO2 combined with HZSM-5 in n-dodecane/water system.  FUEL PROCESSING TECHNOLOGY,      [PMID:] [10.1016/j.fuproc.2019.106161]

4. Xinru Yuan, Jia-Xin Wang, Yunlong Li, Hao Huang, Jiahong Wang, Tongyu Shi, Yuhao Deng, Qiyu Yuan, Rui He, Paul K. Chu, Xue-Feng Yu.  (2024)  Multilevel Information Encryption Based on Thermochromic Perovskite Microcapsules via Orthogonal Photic and Thermal Stimuli Responses.  ACS Nano,      [PMID:38613774] [10.1021/acsnano.4c00938]

5. Zhengyi Mao, Wen Zhao, Dongping Chen, Zhiyan Jiang, Qiang Liu, Jiayun Li, Yunxuan Wu, Nannan Lv, Jianting Fan.  (2025)  Cyetpyrafen, chlorfenapyr and spirodiclofen affect the olfactory recognition of Dastarcus helophoroides by acting on DhelOBP4 and DhelOBP21.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:40915828] [10.1016/j.pestbp.2025.106568]

6. Shenghui Zhou, Fanglin Dai, Zhouyang Xiang, Tao Song, Detao Liu, Fachuang Lu, Haisong Qi.  (2019)  Zirconium–lignosulfonate polyphenolic polymer for highly efficient hydrogen transfer of biomass-derived oxygenates under mild conditions.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2019.02.011]

7. Kelin Chen, Hui Han, Hongbo Cui, Guijian Guan, Ming-Yong Han.  (2025)  Solvothermal aldol condensation of primary alcohols for the controlled formation of carbonized polymer dots with tunable optical properties and selective sensing.  Nanoscale,      [PMID:41217014] [10.1039/D5NR03770K]