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1,3-Butanediol

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1,3-Butanediol

EINECS 203-529-7
CAS No. 107-88-0 Density 1.001 g/cm3
Solubility soluble in water Melting Point -54 °C
Formula C4H10O2 Boiling Point 207 °C at 760 mmHg
Molecular Weight 90.12 Flash Point 121.1 °C
Transport Information Appearance colourless liquid
Safety 24/25 Risk Codes
Molecular Structure Molecular Structure of 107-88-0 (1,3-Butanediol) Hazard Symbols
Synonyms

1,3-Butylene glycol;Butylene glycol;1,3-Dihydroxybutane;1-Methyl-1,3-propanediol;Caswell No. 128GG;beta-Butylene glycol;

 

1,3-Butanediol Consensus Reports

1,3-BUTANEDIOL,about its consensus is reported in EPA TSCA Inventory.

1,3-Butanediol Specification

The IUPAC name of 1,3-Butanediol is butane-1,3-diol. With the CAS registry number 107-88-0 and EINECS 203-529-7, it is also named as Butylene glycol. The classification codes are Reproductive Effect; Skin / Eye Irritant. It is colourless liquid which is miscible with water, ethanol, acetone, methyl ethyl ketone and dibutyl phthalate miscible, insoluble in aliphatic hydrocarbons, benzene, toluene, carbon tetrachloride, phenol, 2-amino ethanol, mineral oil, cotton seed oil and so on. What's more, it is flammable. When heated to decomposition it emits acrid smoke and irritating fumes. So the storage environment should be well-ventilated, low-temperature and dry. Keep 1,3-Butanediol separate from oxidant. 

The other characteristics of this product can be summarized as:(1)# of Rule of 5 Violations: 0; (2)ACD/LogD (pH 5.5): -0.69; (3)ACD/LogD (pH 7.4): -0.69; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.01; (7)ACD/KOC (pH 7.4): 10.01; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 40.46 Å2; (12)Index of Refraction: 1.437; (13)Molar Refractivity: 23.6 cm3; (14)Molar Volume: 89.9 cm3; (15)Surface Tension: 37.1 dyne/cm; (16)Enthalpy of Vaporization: 51.56 kJ/mol; (17)Vapour Pressure: 0.0541 mmHg at 25°C; (18)Rotatable Bond Count: 2; (19)Exact Mass: 90.06808; (20)MonoIsotopic Mass: 90.06808; (21)Topological Polar Surface Area: 40.5; (22)Heavy Atom Count: 6; (23)Complexity: 28.7.

Preparation of 1,3-Butanediol: It can be obtained by the condensation of propylene and formaldehyde in the presence of sulfuric acid.

Uses of 1,3-Butanediol: It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. It is also used in organic synthesis. Such as, it can react with tert-butyl-diphenylchlorosilane to get 4-(tert-butyl-diphenyl-silanyloxy)-butan-2-ol. This reaction needs reagent imidazole and solvent tetrahydrofuran at ambient temperature. The reaction time is 50 min. The yield is 93%.

People can use the following data to convert to the molecule structure. 
1. Smiles:C([C@@H](C)O)CO
2. InChI:InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 11gm/kg (11000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: OTHER CHANGES

KIDNEY, URETER, AND BLADDER: OTHER CHANGES
Journal of Industrial Hygiene and Toxicology. Vol. 23, Pg. 259, 1941.
mouse LD50 intraperitoneal 10276mg/kg (10276mg/kg)   Toxicology and Applied Pharmacology. Vol. 49, Pg. 385, 1979.
mouse LD50 oral 12980mg/kg (12980mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956.
rabbit LD50 skin > 20gm/kg (20000mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 14, 1974.
rat LD50 oral 18610mg/kg (18610mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 23, Pg. 259, 1941.
rat LD50 subcutaneous 20gm/kg (20000mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 14, 1974.

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