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CAS No.: | 1069-23-4 |
---|---|
Name: | 1,5-Hexadiene-3,4-diol |
Article Data: | 41 |
Molecular Structure: | |
Formula: | C6H10O2 |
Molecular Weight: | 114.144 |
Synonyms: | Diethylene glycol divinyl; |
EINECS: | 213-955-5 |
Density: | 1.005 g/cm3 |
Melting Point: | 14-16 °C(lit.) |
Boiling Point: | 201.9 °C at 760 mmHg |
Flash Point: | 92.8 °C |
Appearance: | Light yellow oily liquid |
Hazard Symbols: | T |
Risk Codes: | 23/24/25 |
Safety: | 26-28-36/37/39-45 |
Transport Information: | UN 2810 6.1/PG 3 |
PSA: | 40.46000 |
LogP: | 0.08020 |
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The Hexa-1,5-diene-3,4-diol, with the CAS registry number 1069-23-4 and EINECS registry number 213-955-5, has the systematic name and IUPAC name of hexa-1,5-diene-3,4-diol. It belongs to the following product categories: Pharmaceutical Intermediates; Alcohols; Monomers; Polymer Science. And the molecular formula of the chemical is C6H10O2.
The physical properties of Hexa-1,5-diene-3,4-diol are as followings: (1)ACD/LogP: -0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.02; (4)ACD/LogD (pH 7.4): -0.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.23; (8)ACD/KOC (pH 7.4): 23.23; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 32.28 cm3; (15)Molar Volume: 113.5 cm3; (16)Polarizability: 12.79×10-24cm3; (17)Surface Tension: 35.4 dyne/cm; (18)Density: 1.005 g/cm3; (19)Flash Point: 92.8 °C; (20)Enthalpy of Vaporization: 50.97 kJ/mol; (21)Boiling Point: 201.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0737 mmHg at 25°C.
Uses of Hexa-1,5-diene-3,4-diol: It can react with 2,2-dimethoxy-propane to produce 2,2-dimethyl-4,5-divinyl-[1,3]dioxolane. This reaction will need reagent p-TsOH-H2O, and the menstruum CH2Cl2. The reaction time is 8 hours with temperature of 20°C, and the yield is about 88%.
You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: OC(\C=C)C(O)\C=C
(2)InChI: InChI=1/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2
(3)InChIKey: KUQWZSZYIQGTHT-UHFFFAOYAM
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 400uL/kg (0.4mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. | |
rat | LD50 | oral | 1620uL/kg (1.62mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. |