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Chemistry

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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

2-Ethyl-1,3-Hexanediol
1 2D Structure

2-Ethyl-1,3-Hexanediol

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


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API | Excipient name

2-Ethyl-1,3-Hexanediol

Synonyms

94-96-2, 2-ethylhexane-1,3-diol, Ethohexadiol, 1,3-hexanediol, 2-ethyl-, Ethyl hexanediol, Octylene glycol

Cas Number

94-96-2

Unique Ingredient Identifier (UNII)

M9JGK7U88V

2-Ethyl-1,3-Hexanediol Manufacturers

A 2-Ethyl-1,3-Hexanediol manufacturer is defined as any person or entity involved in the manufacture, preparation, processing, compounding or propagation of 2-Ethyl-1,3-Hexanediol, including repackagers and relabelers. The FDA regulates 2-Ethyl-1,3-Hexanediol manufacturers to ensure that their products comply with relevant laws and regulations and are safe and effective to use. 2-Ethyl-1,3-Hexanediol API Manufacturers are required to adhere to Good Manufacturing Practices (GMP) to ensure that their products are consistently manufactured to meet established quality criteria.

2-Ethyl-1,3-Hexanediol Suppliers

A 2-Ethyl-1,3-Hexanediol supplier is an individual or a company that provides 2-Ethyl-1,3-Hexanediol active pharmaceutical ingredient (API) or 2-Ethyl-1,3-Hexanediol finished formulations upon request. The 2-Ethyl-1,3-Hexanediol suppliers may include 2-Ethyl-1,3-Hexanediol API manufacturers, exporters, distributors and traders.

2-Ethyl-1,3-Hexanediol GMP

2-Ethyl-1,3-Hexanediol Active pharmaceutical ingredient (API) is produced in GMP-certified manufacturing facility.

GMP stands for Good Manufacturing Practices, which is a system used in the pharmaceutical industry to make sure that goods are regularly produced and monitored in accordance with quality standards. The FDA’s current Good Manufacturing Practices requirements are referred to as cGMP or current GMP which indicates that the company follows the most recent GMP specifications. The World Health Organization (WHO) has its own set of GMP guidelines, called the WHO GMP. Different countries can also set their own guidelines for GMP like China (Chinese GMP) or the EU (EU GMP).

PharmaCompass offers a list of 2-Ethyl-1,3-Hexanediol GMP manufacturers, exporters & distributors, which can be sorted by USDMF, JDMF, KDMF, CEP (COS), WC, API price, and more, enabling you to easily find the right 2-Ethyl-1,3-Hexanediol GMP manufacturer or 2-Ethyl-1,3-Hexanediol GMP API supplier for your needs.

2-Ethyl-1,3-Hexanediol CoA

A 2-Ethyl-1,3-Hexanediol CoA (Certificate of Analysis) is a formal document that attests to 2-Ethyl-1,3-Hexanediol's compliance with 2-Ethyl-1,3-Hexanediol specifications and serves as a tool for batch-level quality control.

2-Ethyl-1,3-Hexanediol CoA mostly includes findings from lab analyses of a specific batch. For each 2-Ethyl-1,3-Hexanediol CoA document that a company creates, the USFDA specifies specific requirements, such as supplier information, material identification, transportation data, evidence of conformity and signature data.

2-Ethyl-1,3-Hexanediol may be tested according to a variety of international standards, such as European Pharmacopoeia (2-Ethyl-1,3-Hexanediol EP), 2-Ethyl-1,3-Hexanediol JP (Japanese Pharmacopeia) and the US Pharmacopoeia (2-Ethyl-1,3-Hexanediol USP).

Inform the supplier about your product requirements, specifying if you need a product with particular monograph like EP (Ph. Eur.), USP, JP, BP, or any other quality. In addition, clarify whether you need hydrochloride (HCl), anhydricum, base, micronisatum or a specific level of purity. To find reputable suppliers, utilize the filters and select those certified by GMP, FDA, or any other certification as per your requirement.
For your convenience, we have listed synonyms and CAS numbers to help you find the best supplier. The use of synonyms and CAS numbers can be helpful in identifying potential suppliers, but it is crucial to note that they might not always indicate the exact same product. It is important to confirm the product details with the supplier before making a purchase to ensure that it meets your requirements.
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