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Substance Name: 1,3-Butanediol
RN: 107-88-0
UNII: 3XUS85K0RA
InChIKey: PUPZLCDOIYMWBV-UHFFFAOYSA-N
Classification Codes
- Reproductive Effect
- Skin / Eye Irritant
Molecular Formula
- C4-H10-O2
Molecular Weight
- 90.121
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- 1,3-Butanediol
- 1,3-Butylene glycol
- Butylene glycol
Synonyms
- (RS)-1,3-Butandiol
- 0-01-00-00477 (Beilstein Handbook Reference)
- 1,3 Butylene glycol
- 1,3-Butandiol
- 1,3-Butandiol [German]
- 1,3-Butanediol
- 1,3-Butylene glycol
- 1,3-Butylenglykol
- 1,3-Butylenglykol [German]
- 1,3-Dihydroxybutane
- 1-Methyl-1,3-propanediol
- AI3-11077
- BD
- beta-Butylene glycol
- BRN 1731276
- Butane-1,3-diol
- Butylene glycol
- Caswell No. 128GG
- EC 203-529-7
- EINECS 203-529-7
- HSDB 153
- Methyltrimethylene glycol
- NSC 402145
- NSC-402145
- UNII-3XUS85K0RA
Systematic Names
- 1,3-Butanediol
- Butane-1,3-diol
Superlist Names
- 1,3-Butanediol
- 1,3-Butylene glycol
Registry Numbers
CAS Registry Number
- 107-88-0
FDA UNII
- 3XUS85K0RA
Other Registry Numbers
- 18826-95-4
- 817176-75-3
System Generated Number
- 0000107880
Structure Descriptors
InChI
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3InChIKey
PUPZLCDOIYMWBV-UHFFFAOYSA-NSmiles
CC(O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 11gm/kg (11000mg/kg) | GASTROINTESTINAL: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) 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. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -5.00E+01 | deg C | EXP | |
| Boiling Point | 207.5 | deg C | EXP | |
| pKa Dissociation Constant | 15.1 | (none) | 25 | EXP |
| log P (octanol-water) | -0.290 | (none) | EST | |
| Water Solubility | 1.00E+06 | mg/L | 25 | EXP |
| Vapor Pressure | 0.0201 | mm Hg | 25 | EXP |
| Henry's Law Constant | 2.38E-09 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 1.34E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.