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| CAS No.: | 4457-71-0 |
|---|---|
| Name: | 3-Methyl-1,5-pentanediol |
| Article Data: | 35 |
| Molecular Structure: | |
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|
|
| Formula: | C6H14 O2 |
| Molecular Weight: | 118.176 |
| Synonyms: | 1,5-Dihydroxy-3-methylpentane;3-Methyl-1,5-pentanediol; Diol MPD; MPD; NSC 6496 |
| EINECS: | 224-709-1 |
| Density: | 0.974 |
| Melting Point: | -60°C |
| Boiling Point: | 228.6 °C at 760 mmHg |
| Flash Point: | 143 ºC |
| Solubility: | 1000g/L at 20℃ |
| Safety: | Poison by intravenous route. Flammable when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, dry chemical, CO2. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALCOHOL, DENATURED; ALCOHOLS, C6-12; ALCOHOLS, C9-11; ALCOHOLS, C12-13, ETHOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED; ALCOHOLS, C12-16, ETHOXYLATED; ALCOHOLS, C14-15, ETHOXYLATED; ALCOHOLS, C16-18, ETHOXYLATED; ALCOHOLS, C8-10, ETHOXYLATED PROPOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED PROPOXYLATED; ALCOHOLS, N.O.S.. |
| PSA: | 40.46000 |
| LogP: | 0.38730 |
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| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran for 4h; Heating; | 100% |
| With lithium aluminium tetrahydride In tetrahydrofuran for 4h; Heating; | 68% |
| With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 2h; Reduction; | 44% |
| With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether for 6.5h; Heating; | 33% |
| With lithium aluminium tetrahydride In tetrahydrofuran |
- 18653-57-1
4-Methyl-3,4,5,6-tetrahydro-2H-pyran-2-ol
- 4457-71-0
3-methylpentane-1,5-diol
| Conditions | Yield |
|---|---|
| With water; hydrogen; sodium hydroxide at 120℃; under 6000.6 Torr; for 6h; Reagent/catalyst; | 95% |
| With hydrogen; sodium hydroxide In water at 120℃; under 6000.6 Torr; for 7h; |
| Conditions | Yield |
|---|---|
| With borane-THF for 18h; Heating; | 75% |
| With lithium aluminium tetrahydride; diethyl ether | |
| With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 4h; | |
| Multi-step reaction with 2 steps 1: H2SO4 2: sodium; ethanol View Scheme |
- 19013-37-7
dimethyl 3-methylglutarate
- 4457-71-0
3-methylpentane-1,5-diol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride | 75% |
| With lithium aluminium tetrahydride In tetrahydrofuran for 24h; Heating; |
| Conditions | Yield |
|---|---|
| With hydrogen; copper at 240℃; under 225018 Torr; for 5h; | 65% |
- 38113-08-5, 38320-49-9, 53608-95-0
3,4-dihydro-2-methoxy-4-methyl-2H-pyran
- 4457-71-0
3-methylpentane-1,5-diol
| Conditions | Yield |
|---|---|
| With copper oxide-chromium oxide; water; hydrogen at 180℃; under 144160 Torr; | |
| With hydrogen; nickel; acetic acid at 150℃; under 66195.7 Torr; |
- 59677-19-9
6-methoxy-4-methyl-3,6-dihydro-2H-pyran
- 4457-71-0
3-methylpentane-1,5-diol
| Conditions | Yield |
|---|---|
| With hydrogenchloride und Hydrieren des Reaktionsgemisches an Raney-Nickel in neutraler Loesung bei 125grad; |
| Conditions | Yield |
|---|---|
| With copper oxide-chromium oxide Hydrogenation; | |
| With lithium aluminium tetrahydride; diethyl ether | |
| With ethanol; sodium |
| Conditions | Yield |
|---|---|
| With ethanol; nickel at 100℃; under 36775.4 Torr; Hydrogenation; |
- 40760-35-8
3-methylenepentane-1,5-diol
- 4457-71-0
3-methylpentane-1,5-diol
| Conditions | Yield |
|---|---|
| With 1,4-dioxane; nickel at 100℃; under 257428 Torr; Hydrogenation; |
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Chemistry
Molecular Structure of 3-Methyl-1,5-pentanediol (4457-71-0):
EINECS: 224-709-1
IUPAC Name: 3-Methylpentane-1,5-diol
Molecular Formula: C6H14O2
Molecular Weight: 118.174160 g/mol
XLogP3: 0.3
H-Bond Donor: 2
H-Bond Acceptor: 2
Canonical SMILES: CC(CCO)CCO
InChI: InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
InChIKey: SXFJDZNJHVPHPH-UHFFFAOYSA-N
Index of Refraction: 1.447
Molar Refractivity: 32.87 cm3
Molar Volume: 122.9 cm3
Surface Tension: 36.2 dyne/cm
Density: 0.961 g/cm3
Flash Point: 106.3 °C
Enthalpy of Vaporization: 54.08 kJ/mol
Boiling Point: 228.6 °C at 760 mmHg
Vapour Pressure: 0.0141 mmHg at 25 °C
Water Solubility: 2.617e+004 mg/L at 25 °C
Refractive Index: n20/D 1.454
BRN: 1697331
Toxicity Data With Reference
| 1. | ivn-mus LD50:320 mg/kg | CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#01094 . |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of 3-Methyl-1,5-pentanediol (4457-71-0):
Safety Statements: 23-24/25
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24/25: Avoid contact with skin and eyes
RIDADR: 1987
WGK Germany: 1
RTECS: SA0800000
Poison by intravenous route. Flammable when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, dry chemical, CO2. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALCOHOL, DENATURED; ALCOHOLS, C6-12; ALCOHOLS, C9-11; ALCOHOLS, C12-13, ETHOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED; ALCOHOLS, C12-16, ETHOXYLATED; ALCOHOLS, C14-15, ETHOXYLATED; ALCOHOLS, C16-18, ETHOXYLATED; ALCOHOLS, C8-10, ETHOXYLATED PROPOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED PROPOXYLATED; ALCOHOLS, N.O.S..
Specification
3-Methyl-1,5-pentanediol (4457-71-0) is known as 1,5-Dihydroxy-3-methylpentane ; 4-01-00-02571 (Beilstein Handbook Reference) ; AI3-28481 ; NSC 6496 ; 1,5-Pentanediol, 3-methyl- ; 3-Methylpentane-1,5-diol .