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CAS No.: | 25462-23-1 |
---|---|
Name: | 2-N-PENTYLPROPANE-1,3-DIOL |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C8H18O2 |
Molecular Weight: | 146.23 |
Synonyms: | 2-Pentyl-1,3-propanediol; |
Density: | 0.938 g/cm3 |
Boiling Point: | 255.8 °C at 760 mmHg |
Flash Point: | 117.3 °C |
Risk Codes: | 20/21-65 |
Safety: | 23-36/37/39 |
PSA: | 40.46000 |
LogP: | 1.16750 |
diethyl n-pentylmalonate
2-pentylpropane-1,3-diol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In diethyl ether at 20℃; for 3.33333h; Reflux; | 92% |
With lithium aluminium tetrahydride In diethyl ether for 1h; Reduction; Heating; | 83% |
Stage #1: diethyl n-pentylmalonate With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 2h; Stage #2: With sodium hydroxide; water | 82% |
Conditions | Yield |
---|---|
Stage #1: formaldehyd; heptanal; L-proline In N,N-dimethyl-formamide at 20℃; Stage #2: With sodium tetrahydroborate In methanol at 0℃; Further stages.; | 57% |
5-bromopentylmalonic acid diethyl ester
A
2-pentylpropane-1,3-diol
B
(bromo-5 pentyl)-2 propanediol-1,3
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride; bromine; sodium carbonate 1.) 10 deg C, 1 h, ether; 2.) water; Yield given. Multistep reaction. Yields of byproduct given; |
Acetic acid 2-acetoxymethyl-3-cyclohexyl-propyl ester
A
2-pentylpropane-1,3-diol
B
Acetic acid 2-hydroxymethyl-heptyl ester
Conditions | Yield |
---|---|
In water; isopropyl alcohol pig pancreatic lipase, pH 7 buffer (K2HPO4-KH2PO4); |
1-Bromopentane
2-pentylpropane-1,3-diol
Conditions | Yield |
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Multi-step reaction with 2 steps 1: 78 percent / NaOEt / ethanol / 2 h / Heating 2: 83 percent / LiAlH4 / diethyl ether / 1 h / Heating View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 1.) Na 2: LiAlH4 / diethyl ether / 18 h / 35 °C View Scheme | |
Multi-step reaction with 2 steps 1: NaOEt / ethanol 2: 1, LiAlH4; 2.) dil. HCl / 1.) ether View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 1.) bromine, sodium / 1.) ethanol, 60 deg C, 1 h; 2.) ether, 0 deg C 2: 1.) bromine, lithium aluminium hydride; 2.) 10percent sodium carbonate / 1.) 10 deg C, 1 h, ether; 2.) water View Scheme |
(E)-1-Acetoxy-2-(acetoxymethyl)-3-cyclohexylidenepropane
2-pentylpropane-1,3-diol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 87 percent / H2 / 10percent Pd-C / ethanol / Ambient temperature 2: H2O; propan-2-ol / pig pancreatic lipase, pH 7 buffer (K2HPO4-KH2PO4) View Scheme |
diethyl malonate
2-pentylpropane-1,3-diol
Conditions | Yield |
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With sulfuric acid In sodium-dried diethyl ether; diethyl ether; water |
Pentylmalonsaeure-dimethylester
2-pentylpropane-1,3-diol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran Reflux; |
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The 2-Pentylpropane-1,3-diol, with cas registry number 25462-23-1, belongs to the following product categories: Propanes/propenes. Its systematic name and its IUPAC name are the same, which is 2-pentylpropane-1,3-diol. Besides this, it is also called 1,3-propanediol, 2-pentyl-.
Physical properties about this chemical are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.23; (6)ACD/BCF (pH 7.4): 7.23; (7)ACD/KOC (pH 5.5): 143.4; (8)ACD/KOC (pH 7.4): 143.4; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.14 cm3; (15)Molar Volume: 155.9 cm3; (16)Polarizability: 16.7×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Enthalpy of Vaporization: 57.3 kJ/mol; (19)Vapour Pressure: 0.00242 mmHg at 25°C.
Preparation: this chemical can be prepared by pentylmalonic acid diethyl ester. This reaction will need reagent LiAlH4 and diethyl ether. The reaction time is 3 hour(s).
When you are using this chemical, please be cautious about it as the following:
The 2-Pentylpropane-1,3-diol is harmful by inhalation and in contact with skin. And it may cause lung damage if swallowed. So do not breathe vapour. When use it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: OCC(CCCCC)CO
(2)InChI: InChI=1/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3
(3)InChIKey: RHYUFGNCUXTFTC-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3
(5)Std. InChIKey: RHYUFGNCUXTFTC-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 360mg/kg (360mg/kg) | Journal of Medicinal Chemistry. Vol. 12, Pg. 462, 1969. |