Cas no 148904-97-6 (1,4-HEXANEDIOL, 2-ETHYL-)

1,4-HEXANEDIOL, 2-ETHYL- structure
1,4-HEXANEDIOL, 2-ETHYL- structure
Product Name:1,4-HEXANEDIOL, 2-ETHYL-
CAS No:148904-97-6
MF:C8H18O2
MW:146.227323055267
CID:3194825
PubChem ID:223056
Update Time:2025-04-21

1,4-HEXANEDIOL, 2-ETHYL- Chemical and Physical Properties

Names and Identifiers

    • 1,4-HEXANEDIOL, 2-ETHYL-
    • NSC-10207
    • 148904-97-6
    • SCHEMBL424120
    • 2-ethylhexane-1,4-diol
    • NSC10207
    • 2-ethyl-1,4-hexanediol
    • Inchi: 1S/C8H18O2/c1-3-7(6-9)5-8(10)4-2/h7-10H,3-6H2,1-2H3
    • InChI Key: NKUSBXAXENGEJW-UHFFFAOYSA-N
    • SMILES: C(O)C(CC)CC(O)CC

Computed Properties

  • Exact Mass: 146.130679813Da
  • Monoisotopic Mass: 146.130679813Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 5
  • Complexity: 73.7
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.3
  • Topological Polar Surface Area: 40.5?2

1,4-HEXANEDIOL, 2-ETHYL- Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Lactic acid ,  NADH ,  L-Lactate dehydrogenase ,  Putidaredoxin reductase Catalysts: Camphor 5-monooxygenase Solvents: Water
Reference
Benign Synthesis of 2-Ethylhexanoic Acid by Cytochrome P450cam: Enzymatic, Crystallographic, and Theoretical Studies
French, Kevin J.; Strickler, Michael D.; Rock, Dan A.; Rock, Denise A.; Bennett, Grace A.; et al, Biochemistry, 2001, 40(32), 9532-9538

1,4-HEXANEDIOL, 2-ETHYL- Raw materials

1,4-HEXANEDIOL, 2-ETHYL- Preparation Products

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