Basic information
- Name:
Suberic acid
- CAS No.:
505-48-6
- Molecular Structure:
- Formula:
- C8H14O4
- Molecular Weight:
- 174.20
- Synonyms:
- 1,6-Dicarboxyhexane;1,6-Hexanedicarboxylic acid;1,8-Octanedioicacid;Cork acid;Hexamethylenedicarboxylic acid;NSC 25952;NSC 53777;
- EINECS:
- 208-010-9
- Density:
- 1.162 g/cm3
- Melting Point:
- 141-144 °C
- Boiling Point:
- 361.2 °C at 760 mmHg
- Flash Point:
- 186.5 °C
- Solubility:
- 0.6 g/L (20 °C) in water
- Appearance:
- off-white crystalline powder
- Hazard Symbols:
Xi- Risk Codes:
- 36-36/37/38
- Safety Description:
- 26-39-36 Details
- particular:
- particular
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Specification
The IUPAC name of Suberic acid is octanedioic acid. With the CAS registry number 505-48-6, it is also named as 1,6-Hexanedicarboxylic acid. The product's categories are Miscellaneous Natural Products; alpha,omega-Alkanedicarboxylic Acids; alpha,omega-Bifunctional Alkanes; Monofunctional & alpha,omega-Bifunctional Alkanes. It is off-white crystalline powder which is soluble in water, ether and ethanol, almost insoluble in chloroform. What's more, it is stable, combustible and incompatible with strong oxidizing agents, reducing agents, bases. Additioanlly, this chemical should be sealed in the container and stored in the ventilate and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -3.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.475; (13)Molar Refractivity: 42.24 cm3; (14)Molar Volume: 149.8 cm3; (15)Polarizability: 16.74×10-24 cm3; (16)Surface Tension: 47.8 dyne/cm; (17)Enthalpy of Vaporization: 66.68 kJ/mol; (18)Vapour Pressure: 3.37E-06 mmHg at 25°C; (19)Rotatable Bond Count: 7; (20)Exact Mass: 174.089209; (21)MonoIsotopic Mass: 174.089209; (22)Topological Polar Surface Area: 74.6; (23)Heavy Atom Count: 12; (24)Complexity: 135.
Preparation of Suberic acid: It can be obtained by cyclooctanone. This reaction needs reagent chromic acid and diluted sulfuric acid.
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Uses of Suberic acid: It is used in plastics industry and polymer synthesis, It is also react with methanol to get octanedioic acid monomethyl ester. This reaction needs reagents water and HCl.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and eye / face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)CCCCCCC(=O)O
2. InChI:InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
3. InChIKey:TYFQFVWCELRYAO-UHFFFAOYAN