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    2-Ethyl-1,3-Hexanediol

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    $ API Ref.Price (USD/KG) : 7Xls

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    2D Structure
    Also known as: 94-96-2, 2-ethylhexane-1,3-diol, Ethohexadiol, 1,3-hexanediol, 2-ethyl-, Ethyl hexanediol, Octylene glycol
    Molecular Formula
    C8H18O2
    Molecular Weight
    146.23  g/mol
    InChI Key
    RWLALWYNXFYRGW-UHFFFAOYSA-N
    FDA UNII
    M9JGK7U88V
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-ethylhexane-1,3-diol
    2.1.2 InChI
    InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
    2.1.3 InChI Key
    RWLALWYNXFYRGW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC(C(CC)CO)O
    2.2 Other Identifiers
    2.2.1 UNII
    M9JGK7U88V
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ethohexadiol

    2. Ethohexadiol, (threo)-isomer

    3. Ethyl Hexanediol

    2.3.2 Depositor-Supplied Synonyms

    1. 94-96-2

    2. 2-ethylhexane-1,3-diol

    3. Ethohexadiol

    4. 1,3-hexanediol, 2-ethyl-

    5. Ethyl Hexanediol

    6. Octylene Glycol

    7. Repellent 612

    8. Carbide 6-12

    9. Etohexadiol

    10. Ethylhexylene Glycol

    11. Rutgers 612

    12. 6-12 Insect Repellent

    13. 6-12-insect Repellent

    14. Diol-kyowa 8

    15. 2-ethyl-3-propyl-1,3-propanediol

    16. 2-ethyl-1,3-hexylene Glycol

    17. 3-hydroxymethyl-n-heptan-4-ol

    18. 2-ethyl-1,3-hexandiol

    19. Ent 375

    20. Nsc 3881

    21. Ethyl Hexylene Glycol

    22. 2-ethylhexanediol-1,3

    23. Nsc-3881

    24. M9jgk7u88v

    25. Chebi:34273

    26. Compound 6-12, Insect Repellent

    27. Ncgc00091575-01

    28. Diol-kyowa 8; Ethohexadiol; Nsc 3881

    29. Dsstox_cid_5292

    30. Dsstox_rid_77729

    31. Dsstox_gsid_25292

    32. Ethohexadiol [usp]

    33. Caswell No. 445

    34. Latka 612 [czech]

    35. Cas-94-96-2

    36. Ccris 4034

    37. Compound 6-12 Insect Repellent

    38. Hsdb 1716

    39. Latka 612

    40. Einecs 202-377-9

    41. Unii-m9jgk7u88v

    42. Epa Pesticide Chemical Code 041001

    43. Brn 1735324

    44. Ai3-00375

    45. (2s,3r)-2-ethylhexane-1,3-diol

    46. Eh Diol

    47. Mfcd00004578

    48. Ethohexadiol [mi]

    49. Ec 202-377-9

    50. Ethohexadiol [hsdb]

    51. 2-ethyl-1,3-hexane Diol

    52. 2-ethyl-hexane-1,3-diol

    53. Ethyl-1,3-hexane Diol-2

    54. Schembl38007

    55. Ethohexadiol [mart.]

    56. 4-01-00-02597 (beilstein Handbook Reference)

    57. Ethohexadiol [who-dd]

    58. Wln: Qy3&y2&1q

    59. Ethyl Hexanediol [inci]

    60. Chembl1451179

    61. Dtxsid4025292

    62. Nsc3881

    63. Tox21_111152

    64. Tox21_202003

    65. Tox21_303253

    66. Akos002313502

    67. Akos016051411

    68. Tox21_111152_1

    69. Db13826

    70. Ncgc00091575-02

    71. Ncgc00091575-03

    72. Ncgc00256943-01

    73. Ncgc00259552-01

    74. As-80897

    75. 2-ethyl-1,3-hexanediol, Analytical Standard

    76. E0119

    77. Ft-0612228

    78. Q992192

    79. Sr-01000944444

    80. 2-ethyl-1,3-hexanediol, 97%, Mixture Of Isomers

    81. Sr-01000944444-1

    82. (2rs,3rs;2rs,3sr)-2-ethylhexane-1,3-diol

    83. Brd-a55455283-001-01-3

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 146.23 g/mol
    Molecular Formula C8H18O2
    XLogP31.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass146.130679813 g/mol
    Monoisotopic Mass146.130679813 g/mol
    Topological Polar Surface Area40.5 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity73.7
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    P - Antiparasitic products, insecticides and repellents

    P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents

    P03B - Insecticides and repellents

    P03BX - Other insecticides and repellents

    P03BX06 - Etohexadiol

    4.2 Absorption, Distribution and Excretion

    TOPICAL & IV APPLICATIONS OF (14)C LABELED 2-ETHYL-1,3-HEXANEDIOL WERE MADE TO HAIRLESS DOGS. AFTER TOPICAL ADMIN, EXCRETION WAS NEARLY COMPLETE AFTER 4-5 DAYS. RADIOACTIVITY LEVELS IN BLOOD SAMPLES WERE TOO LOW TO BE ACCURATELY MEASURED. WITHIN 48-96 HR AFTER APPLICATION ONLY SMALL AMT OF RADIOACTIVITY WAS RECOVERED FROM SKIN. RATE OF URINARY EXCRETION AFTER IV ADMIN WAS COMPARABLE TO THAT RECORDED IN HUMANS. IT IS SUGGESTED THAT PERMEABILITY OF HAIRLESS DOG'S SKIN MAY BE QUITE SIMILAR TO THAT OF HUMAN SKIN.

    PMID:7441113 REIFENRATH WG ET AL; J ENVIRON PATHOL TOXICOL 4 (1): 249 (1980)

    AN IN VITRO APPARATUS WAS USED TO STUDY SKIN EVAPORATION & PENETRATION OF MOSQUITO REPELLENTS. IN VITRO REPELLENT DURATION, CALCULATED FROM REPELLENT EVAPORATION RATES, WAS COMPARED TO IN VIVO DURATION AT THE SAME DOSE (0.3 MG/SQ CM) TO ASSESS VALIDITY OF THE MODEL. IN VITRO DURATIONS FOR 2-ETHYL-1,3-HEXANEDIOL CORRELATED WITH IN VIVO DURATIONS, ALTHOUGH IN VITRO DURATION WAS LONGER THAN IN VIVO DURATION.

    PMID:7131265 REIFENRATH WG, ROBINSON PB; J PHARM SCI 71 (9): 1014 (1982)

    PERCENTAGE PENETRATION OF 2-ETHYL-1,3-HEXANEDIOL WAS DETERMINED ON HAIRLESS DOGS AT 4 UG/SQ CM. MEAN PERCENTAGE PENETRATION INCREASED SLIGHTLY WITH INCREASED DOSE OF 2-ETHYL-1,3-HEXANEDIOL, BUT NONE OF THESE CHANGES DIFFERED SIGNIFICANTLY AT THE 95% CONFIDENCE LEVEL.

    PMID:6116656 REIFENRATH WG ET AL; FOOD COSMET TOXICOL 19 (2): 195 (1981)

    4.3 Metabolism/Metabolites

    ... UNABLE TO DETECT ANY METABOLITES ... WHEN ... FED TO RABBITS.

    Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 3889