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Undecanedioic acid(CAS No. 1852-04-6)

Undecanedioic acid C11H20O4 (cas 1852-04-6) Molecular Structure

1852-04-6 Structure

Identification and Related Records

【Name】
Undecanedioic acid
【CAS Registry number】
1852-04-6
【Synonyms】
1,9-Nonanedicarboxylic acid
【EINECS(EC#)】
217-440-6
【Molecular Formula】
C11H20O4 (Products with the same molecular formula)
【Molecular Weight】
216.28
【Inchi】
InChI=1/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
【InChIKey】
LWBHHRRTOZQPDM-UHFFFAOYSA-N
【Canonical SMILES】
C(CCCCC(=O)O)CCCCC(=O)O
【MOL File】
1852-04-6.mol

Chemical and Physical Properties

【Appearance】
white to yellowish flake
【Density】
1.084 g/cm3
【Melting Point】
108-110℃
【Boiling Point】
400.1 °C at 760 mmHg
【Vapour】
0mmHg at 25°C
【Refractive Index】
1.673
【Flash Point】
209.9 °C
【Water】
methanol: 10 mg/mL, clear
【Solubilities】
methanol: 10 mg/mL, clear
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store in a cool, dry place. Keep container closed when not in use.
【Computed Properties】
Molecular Weight:216.2741 [g/mol]
Molecular Formula:C11H20O4
XLogP3:2.7
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:10
Exact Mass:216.136159
MonoIsotopic Mass:216.136159
Topological Polar Surface Area:74.6
Heavy Atom Count:15
Formal Charge:0
Complexity:169
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Anion Count:2
Effective Rotor Count:10
Conformer Sampling RMSD:0.8
CID Conformer Count:361

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【Transport】
25kgs
【Specification】

The Undecanedioic acid with the CAS number 1852-04-6 is also called 1,9-Nonanedicarboxylicacid. Its molecular formula is C11H20O4. The EINECS registry number is 217-440-6. This chemical belongs to the following product categories: (1)alpha,omega-Alkanedicarboxylic Acids; (2)alpha,omega-Bifunctional Alkanes; (3)Monofunctional & alpha,omega-Bifunctional Alkanes. It is white to light yellow powder.

The properties of the Undecanedioic acid are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.8; (4)ACD/LogD (pH 7.4): -2.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 56.13 cm3; (15)Molar Volume: 199.3 cm3; (16)Polarizability: 22.25×10-24cm3; (17)Surface Tension: 43.9 dyne/cm; (18)Enthalpy of Vaporization: 71.43 kJ/mol; (19)Vapour Pressure: 1.61×10-7 mmHg at 25°C.

Preparation: This chemical can be prepared by 11-hydroxy-undecanoic acid. This reaction needs reagent chromium trioxide and glacial acetic acid.

Uses: This chemical can react with deca-3,5,7-triene-1,10-diol to prepare 1,12-dioxa-cyclotricosa-4,6,8-triene-13,23-dione. This reaction needs heating. The yield is 20%.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCC(=O)O
(2)InChI: InChI=1/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
(3)InChIKey: LWBHHRRTOZQPDM-UHFFFAOYAZ

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