Butanoic acid, 4-oxo- supplier

Name
SUCCINALDEHYDIC ACID
EINECS
CAS No. 692-29-5
Article Data18
CAS DataBase
Density 1.18 g/cm³
Solubility
Melting Point 202-203 °C(Solv: methanol (67-56-1))
Formula C₄H₆O₃
Boiling Point 248.6 °C at 760 mmHg
Molecular Weight 102.09
Flash Point 118.4 °C
Transport Information
Appearance
Safety 26
Risk Codes 36/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 54.37000
LogP 0.05010

Butanoic acid, 4-oxo- 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%.

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%.

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,

Product Name

SUCCINALDEHYDIC ACID

Butanoic acid, 4-oxo- Specification

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