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2,3-Butanediol

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Name

2,3-Butanediol

EINECS 208-173-6
CAS No. 513-85-9 Density 0.998 g/cm3
Solubility soluble in water Melting Point 25 °C(lit.)
Formula C4H10O2 Boiling Point 180.699 °C at 760 mmHg
Molecular Weight 90.14 Flash Point 85 °C
Transport Information Appearance viscous colourless liquid, or colourless to white solid
Safety 24/25 Risk Codes
Molecular Structure Molecular Structure of 513-85-9 (2,3-Butanediol) Hazard Symbols
Synonyms

2,3-Butyleneglycol;2,3-Dihydroxybutane;Dimethylethylene glycol;

 

2,3-Butanediol Consensus Reports

Reported in EPA TSCA Inventory.

2,3-Butanediol Specification

The 2,3-Butanediol, with the CAS registry number 513-85-9, is also known as 2,3-Dihydroxybutane. It belongs to the product category of Pharmaceutical Raw Materials. Its EINECS registry number is 208-173-6. This chemical's molecular formula is C4H10O2 and molecular weight is 90.12. What's more, its IUPAC name is Butane-2,3-diol. When you are dealing with this chemical, you should  avoid contacting with skin and eyes.

Physical properties about 2,3-Butanediol: (1)ACD/LogP: -0.994; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 6.86; (8)ACD/KOC (pH 7.4): 6.86; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 23.567 cm3; (15)Molar Volume: 90.328 cm3; (16)Polarizability: 9.343×10-24cm3; (17)Surface Tension: 34.88 dyne/cm; (18)Density: 0.998 g/cm3; (19)Flash Point: 85 °C; (20)Enthalpy of Vaporization: 48.537 kJ/mol; (21)Boiling Point: 180.699 °C at 760 mmHg; (22)Vapour Pressure: 0.26 mmHg at 25°C; (23)Melting point: 25 °C(lit.).

You can still convert the following datas into molecular structure:
(1) SMILES: CC(O)C(C)O
(2) InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
(3) InChIKey: OWBTYPJTUOEWEK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6075mg/kg (6075mg/kg)   Toxicology and Applied Pharmacology. Vol. 49, Pg. 385, 1979.

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