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CAS No.: | 591-81-1 |
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Name: | Gamma-butyrolactone(GBL) |
Article Data: | 61 |
Molecular Structure: | |
Formula: | C4H8O3 |
Molecular Weight: | 104.106 |
Synonyms: | 4-Hydroxybutanoate;4-Hydroxybutyric;4-hydroxy-butanoic acid;Gamma-hydroxybutyricacid; |
Density: | 1.2 g/cm3 |
Melting Point: | 212℃ |
Boiling Point: | 295.6 °C at 760 mmHg |
Flash Point: | 146.8 °C |
PSA: | 57.53000 |
LogP: | -0.15650 |
The CAS register number of Butanoic acid,4-hydroxy- is 591-81-1. It also can be called as 4-Hydroxybutyric and the IUPAC name about this chemical is 4-hydroxybutanoic acid. The molecular formula about this chemical is C4H8O3 and the molecular weight is 104.10572.
Physical properties about Butanoic acid,4-hydroxy- are: (1)ACD/LogP: -0.70; (2)ACD/LogD (pH 5.5): -1.6; (3)ACD/LogD (pH 7.4): -3.41; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.23; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.458; (13)Molar Refractivity: 23.67 cm3; (14)Molar Volume: 86.6 cm3; (15)Polarizability: 9.38x10-24cm3; (16)Surface Tension: 49.3 dyne/cm; (17)Density: 1.2 g/cm3; (18)Flash Point: 146.8 °C; (19)Enthalpy of Vaporization: 62.1 kJ/mol; (20)Boiling Point: 295.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000156 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCO;
(2)InChI: InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
(3)InChIKey: SJZRECIVHVDYJC-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
(5)Std. InChIKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
The toxicity data are as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 4200mg/kg (4200mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 8, Pg. 1073, 1966. | |
mouse | LD50 | intravenous | 3700mg/kg (3700mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 8, Pg. 1073, 1966. | |
mouse | LD50 | oral | 4800mg/kg (4800mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 8, Pg. 1073, 1966. | |
mouse | LD50 | subcutaneous | 4500mg/kg (4500mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 8, Pg. 1073, 1966. | |
mouse | LD50 | unreported | > 2gm/kg (2000mg/kg) | Polish Journal of Pharmacology and Pharmacy. Vol. 42, Pg. 491, 1990. |