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591-81-1

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Basic Information
CAS No.: 591-81-1
Name: Butanoic acid,4-hydroxy-
Article Data: 61
Cas Database
Molecular Structure:
Molecular Structure of 591-81-1 (Butanoic acid,4-hydroxy-)
Formula: C4H8O3
Molecular Weight: 104.106
Synonyms: 4-Hydroxybutanoate;4-Hydroxybutyric;4-hydroxy-butanoic acid;Gamma-hydroxybutyricacid;
EINECS: N/A
Density: 1.2 g/cm3
Melting Point: 212℃
Boiling Point: 295.6 °C at 760 mmHg
Flash Point: 146.8 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 57.53000
LogP: -0.15650
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Specification

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.