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CAS No.: | 107-41-5 |
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Name: | Hexylene Glycol |
Article Data: | 50 |
Molecular Structure: | |
Formula: | C6H14O2 |
Molecular Weight: | 118.176 |
Synonyms: | 1,1,3-Trimethyltrimethylenediol;2,4-Dihydroxy-2-methylpentane;Diolane;Hexylene glycol;Isol;NSC 8098;a,a,a'-Trimethyltrimethylene glycol;2-Methyl-2,4-pentanediol; |
EINECS: | 203-489-0 |
Density: | 0.922 g/cm3 |
Melting Point: | -40 °C(lit.) |
Boiling Point: | 197.5 °C at 760 mmHg |
Flash Point: | 93.9 °C |
Solubility: | Soluble in water |
Appearance: | Oily colorless liquid with a mild sweet odor |
Hazard Symbols: | Xi |
Risk Codes: | 36/38 |
Safety: | 26-36 |
PSA: | 40.46000 |
LogP: | 0.52820 |
Conditions | Yield |
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With hydrogen In water at 120℃; under 7500.75 Torr; for 3h; Reagent/catalyst; Temperature; Pressure; Solvent; | 100% |
With sodium tetrahydroborate In methanol at 0 - 20℃; for 1h; | 83% |
With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 3h; | 53% |
2,2-Diisopropyl-4,4,6-trimethyl-[1,3,2]dioxasilinane
2-methyl-2,4-pentanediol
Conditions | Yield |
---|---|
With hydrogen fluoride In acetonitrile at 25℃; for 0.25h; | 95% |
7,7,9-Trimethyl-5,8,9,11-tetrahydro-7H-6,10-dioxa-benzocyclononene
2-methyl-2,4-pentanediol
Conditions | Yield |
---|---|
With hydrogen; palladium hydroxide - carbon In ethanol under 760 Torr; | 89% |
2-methyl-2,4-pentanediol
Conditions | Yield |
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With low-loading and alkylated polystyrene-supported-SO3H In water at 40℃; for 12h; | 89% |
2,2-Di-tert-butyl-4,4,6-trimethyl-[1,3,2]dioxasilinane
2-methyl-2,4-pentanediol
Conditions | Yield |
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With hydrogen fluoride In acetonitrile at 25℃; for 12h; | 88% |
4-Methoxymethoxy-2-methyl-pentan-2-ol
2-methyl-2,4-pentanediol
Conditions | Yield |
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With (i-PrS)BBr In dichloromethane at -78℃; | 70% |
Conditions | Yield |
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With lithium perchlorate; MANDELIC ACID at 20℃; for 24h; | A 51% B 8% |
Conditions | Yield |
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With lithium perchlorate; MANDELIC ACID at 20℃; for 24h; | A 2% B 43% C 8% |
Conditions | Yield |
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bei der elektrolytischen Reduktion; |
Conditions | Yield |
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With amalgamated magnesium |
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) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | "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 BEHAVIORAL: MUSCLE WEAKNESS LIVER: OTHER CHANGES | 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. |
Reported in EPA TSCA Inventory.
OSHA PEL: CL 25 ppm
ACGIH TLV: CL 25 ppm
DFG MAK: 10 ppm
The 2-Methyl-2,4-pentanediol, with the CAS registry number 107-41-5,is also known as 2-Methylpentan-2,4-diol; Hexylene glycol. It belongs to the product categories of Industrial/Fine Chemicals;White powder.Its EINECS number is 203-489-0. This chemical's molecular formula is C6H14O2 and molecular weight is 118.17. What's more,Its systematic name is 2-Methylpentane-2,4-diol.It is a Oily colorless liquid with a mild sweet odor which is stable,incompatible with strong oxidizing agents,strong acids,strong reducing agents.It is irritating to eyes and skin . When you use it ,wear suitable protective clothing .In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.And it is used as solvents, spices, medical disinfectants, fabrics penetration agent, paper and leather processing aid.
Physical properties about 2-Hydroxy-2-methylpropiophenone are:
(1)ACD/LogP: 0.004; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.00; (4)ACD/LogD (pH 7.4): 0.00; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 23.96; (8)ACD/KOC (pH 7.4): 23.96; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.446; (13)Molar Refractivity: 32.84 cm3; (14)Molar Volume: 123.013 cm3; (15)Surface Tension: 33.8889999389648 dyne/cm; (16)Density: 0.961 g/cm3; (17)Flash Point: 93.889 °C; (18)Enthalpy of Vaporization: 50.464 kJ/mol; (19)Boiling Point: 197.499 °C at 760 mmHg; (20)Vapour Pressure: 0.096000000834465 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:CC(O)CC(C)(C)O;
(2)Std. InChI:InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3;
(3)Std. InChIKey:SVTBMSDMJJWYQN-UHFFFAOYSA-N.
The toxicity data of 2-Methyl-2,4-pentanediol are as follows:
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. |