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| CAS No.: | 692-29-5 |
|---|---|
| Name: | SUCCINALDEHYDIC ACID |
| Molecular Structure: | |
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| Formula: | C4H6O3 |
| Molecular Weight: | 102.09 |
| Synonyms: | Succinaldehydicacid (6CI,7CI,8CI);3-Formylpropanoic acid;3-Formylpropionic acid;4-Oxobutanoic acid;4-Oxobutyric acid;Butyraldehydic acid;Propanoic acid,3-formyl-;Succinic acid semialdehyde;Succinic semialdehyde;beta-Formylpropionic acid;gamma-Oxybutyric acid; |
| Density: | 1.18 g/cm3 |
| Melting Point: | 202-203 °C(Solv: methanol (67-56-1)) |
| Boiling Point: | 248.6 °C at 760 mmHg |
| Flash Point: | 118.4 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/38 |
| Safety: | 26 |
| PSA: | 54.37000 |
| LogP: | 0.05010 |
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Specification
The Butanoic acid, 4-oxo-, with the CAS registry number 692-29-5, is also known as 3-Formylpropanoic acid. This chemical's molecular formula is C4H6O3 and formula weight is 102.09. What's more, its IUPAC name is 4-oxobutanoic acid. Its classification code is Drug/Therapeutic Agent. It is stable at room temperature and pressure, and should be stored in dark, ventilated, cool and dry places and protected from sunlight.
Physical properties of Butanoic acid, 4-oxo- are: (1)ACD/LogP: -0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.22; (4)ACD/LogD (pH 7.4): -3.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 2.06; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.429; (12)Molar Refractivity: 22.33 cm3; (13)Molar Volume: 86.5 cm3; (14)Surface Tension: 43.3 dyne/cm; (15)Density: 1.18 g/cm3; (16)Flash Point: 118.4 °C; (17)Enthalpy of Vaporization: 53.5 kJ/mol; (18)Boiling Point: 248.6 °C at 760 mmHg; (19)Vapour Pressure: 0.00768 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-[1,3]dioxolan-2-yl-propionic acid at the ambient temperature. This reaction will need reagent 0.5 M HCl with the reaction time of 12 hours. The yield is about 90%.
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Uses of Butanoic acid, 4-oxo-: it can be used to produce 4-oxo-butyric acid methyl ester. It will need solvent methanol, diethyl ethers. The yield is about 84%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CC(=O)O)C=O
(2)InChI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
(3)InChIKey: UIUJIQZEACWQSV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intravenous | > 3gm/kg (3000mg/kg) | French Medicament Patent Document. Vol. #3296M, | |
| mouse | LD50 | intraperitoneal | 1900mg/kg (1900mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: MUSCLE WEAKNESS | Pharmaceutical Chemistry Journal Vol. 3, Pg. 697, 1969. |
| rabbit | LD | intravenous | > 3gm/kg (3000mg/kg) | French Medicament Patent Document. Vol. #3296M, | |
| rat | LD | intravenous | > 3gm/kg (3000mg/kg) | French Medicament Patent Document. Vol. #3296M, |