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2-Methyl-2,4-pentanediol

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Name

2-Methyl-2,4-pentanediol

EINECS 203-489-0
CAS No. 107-41-5 Density 0.922 g/cm3
PSA 40.46000 LogP 0.52820
Solubility Soluble in water Melting Point -40 °C(lit.)
Formula C6H14O2 Boiling Point 197.5 °C at 760 mmHg
Molecular Weight 118.176 Flash Point 93.9 °C
Transport Information N/A Appearance Oily colorless liquid with a mild sweet odor
Safety 26-36 Risk Codes 36/38
Molecular Structure Molecular Structure of 107-41-5 (Hexylene Glycol) Hazard Symbols IrritantXi
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;

Article Data 50

2-Methyl-2,4-pentanediol Synthetic route

123-42-2

4-Hydroxy-4-methyl-2-pentanone

107-41-5

2-methyl-2,4-pentanediol

Conditions
ConditionsYield
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%
85272-42-0

2,2-Diisopropyl-4,4,6-trimethyl-[1,3,2]dioxasilinane

107-41-5

2-methyl-2,4-pentanediol

Conditions
ConditionsYield
With hydrogen fluoride In acetonitrile at 25℃; for 0.25h;95%
127392-17-0

7,7,9-Trimethyl-5,8,9,11-tetrahydro-7H-6,10-dioxa-benzocyclononene

107-41-5

2-methyl-2,4-pentanediol

Conditions
ConditionsYield
With hydrogen; palladium hydroxide - carbon In ethanol under 760 Torr;89%

2,4-Bis-(tert-butyl-dimethyl-silanyloxy)-2-methyl-pentane

107-41-5

2-methyl-2,4-pentanediol

Conditions
ConditionsYield
With low-loading and alkylated polystyrene-supported-SO3H In water at 40℃; for 12h;89%
85272-43-1

2,2-Di-tert-butyl-4,4,6-trimethyl-[1,3,2]dioxasilinane

107-41-5

2-methyl-2,4-pentanediol

Conditions
ConditionsYield
With hydrogen fluoride In acetonitrile at 25℃; for 12h;88%
89449-96-7

4-Methoxymethoxy-2-methyl-pentan-2-ol

107-41-5

2-methyl-2,4-pentanediol

Conditions
ConditionsYield
With (i-PrS)BBr In dichloromethane at -78℃;70%
3087-39-6

titanium(IV) tert-butoxide

75-07-0

acetaldehyde

A

107-41-5

2-methyl-2,4-pentanediol

(2S,6S)-4-Methyl-heptane-2,4,6-triol

Conditions
ConditionsYield
With lithium perchlorate; MANDELIC ACID at 20℃; for 24h;A 51%
B 8%
3087-39-6

titanium(IV) tert-butoxide

75-07-0

acetaldehyde

A

107-41-5

2-methyl-2,4-pentanediol

B

(2S,6R)-4-Methyl-heptane-2,4,6-triol

(2S,6S)-4-Methyl-heptane-2,4,6-triol

Conditions
ConditionsYield
With lithium perchlorate; MANDELIC ACID at 20℃; for 24h;A 2%
B 43%
C 8%
123-42-2

4-Hydroxy-4-methyl-2-pentanone

A

107-41-5

2-methyl-2,4-pentanediol

B

590-36-3

2-methylpentan-2-ol

Conditions
ConditionsYield
bei der elektrolytischen Reduktion;
67-64-1

acetone

A

107-41-5

2-methyl-2,4-pentanediol

B

76-09-5

2,3-dimethyl-2,3-butane diol

Conditions
ConditionsYield
With amalgamated magnesium

2-Methyl-2,4-pentanediol Toxicity Data With Reference

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.

2-Methyl-2,4-pentanediol Consensus Reports

Reported in EPA TSCA Inventory.

2-Methyl-2,4-pentanediol Standards and Recommendations

OSHA PEL: CL 25 ppm
ACGIH TLV: CL 25 ppm
DFG MAK: 10 ppm

2-Methyl-2,4-pentanediol Specification

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.

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