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Substance Name: Hexylene glycol [NF]
RN: 107-41-5
UNII: KEH0A3F75J
InChIKey: SVTBMSDMJJWYQN-UHFFFAOYSA-N

Molecular Formula

  • C6-H14-O2

Molecular Weight

  • 118.175
 

Classification Codes

Classification Codes

  • Human Data
  • Pharmaceutic Aid (Humectant)
  • Pharmaceutic Aid (Solvent)
  • Skin / Eye Irritant

Superlist Classification Code

  • Ceiling (25 ppm)

Names and Synonyms

Name of Substance

  • 2,4-Pentanediol, 2-methyl-
  • 2-Methyl-2,4-pentanediol
  • Hexylene glycol
  • Hexylene glycol [NF]

Synonyms

  • (+-)-2-Methyl-2,4-pentanediol
  • 1,1,3-Trimethyltrimethylenediol
  • 2,4-Dihydroxy-2-methylpentane
  • 2,4-Pentanediol, 2-methyl-
  • 2-Methyl pentane-2,4-diol
  • 2-Methyl-2,4-pentanediol
  • 4-01-00-02565 (Beilstein Handbook Reference)
  • 4-Methyl-2,4-pentanediol
  • AI3-00919
  • alpha,alpha,alpha'-Trimethyltrimethylene glycol
  • BRN 1098298
  • Caswell No. 574
  • CCRIS 9439
  • Diolane
  • EC 203-489-0
  • EINECS 203-489-0
  • EPA Pesticide Chemical Code 068601
  • Hexylene glycol
  • HSDB 1126
  • Isol
  • NSC 8098
  • Pinakon
  • UNII-KEH0A3F75J

Systematic Names

  • 2,4-Pentanediol, 2-methyl-
  • 2-Methylpentane-2,4-diol

Superlist Names

  • 2,4-Pentanediol, 2-methyl-
  • 2-Methyl-2,4-pentanediol
  • Hexylene glycol

Registry Numbers

CAS Registry Number

  • 107-41-5

FDA UNII

  • KEH0A3F75J

Other Registry Number

  • 99113-75-4

Related Registry Number

  • 41994-80-3 (unspecified titanium(4+) salt)

System Generated Number

  • 0000107415

Structure Descriptors

InChI

1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

InChIKey

SVTBMSDMJJWYQN-UHFFFAOYSA-N

Smiles

C(C[C@@H](C)O)(C)(C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2800mg/kg (2800mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: MUSCLE WEAKNESS

LIVER: OTHER CHANGES
Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 4, Pg. 142, 1945.
human TCLo inhalation 50ppm/15M (50ppm) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE
"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 312, 1969.
human TCLo inhalation 50ppm (50ppm) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Industrial Hygiene and Toxicology. Vol. 28, Pg. 262, 1946.
mouse LD50 intraperitoneal 1299mg/kg (1299mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961.
mouse LD50 oral 3097mg/kg (3097mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956.
rabbit LD50 oral 3200mg/kg (3200mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

LIVER: OTHER CHANGES

BEHAVIORAL: MUSCLE WEAKNESS
Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 4, Pg. 142, 1945.
rabbit LD50 skin 8560uL/kg (8.56mL/kg)   "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 731, 1969.
rabbit LD50 subcutaneous 13gm/kg (13000mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Food and Cosmetics Toxicology. Vol. 16, Pg. 777, 1978.
rat LC50 inhalation > 310mg/m3/1H (310mg/m3)   BIOFAX Industrial Bio-Test Laboratories, Inc., Data Sheets. Vol. 12-4/1970,
rat LD50 oral 3700mg/kg (3700mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 68, 1974.
rat LDLo intraperitoneal 1500mg/kg (1500mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

GASTROINTESTINAL: OTHER CHANGES

KIDNEY, URETER, AND BLADDER: RENAL FUNCTION TESTS DEPRESSED
Journal of Pharmacy and Pharmacology. Vol. 11, Pg. 150, 1959.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.00E+01 deg C   EXP
Boiling Point 198 deg C   EXP
log P (octanol-water) 0.580 (none)   EST
Water Solubility 1.00E+06 mg/L   EXP
Vapor Pressure 0.013 mm Hg 25 EXP
Henry's Law Constant 4.06E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.42E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.