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| CAS No.: | 3058-01-3 |
|---|---|
| Name: | 3-Methyladipic acid |
| Molecular Structure: | |
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| Formula: | C7H12O4 |
| Molecular Weight: | 160.17 |
| Synonyms: | 3-Methyladipic acid;NSC 22069; |
| EINECS: | 221-293-3 |
| Density: | 1.197 |
| Melting Point: | 100-102 °C(lit.) |
| Boiling Point: | 341.4 °C at 760 mmHg |
| Flash Point: | 170.6 °C |
| Solubility: | 198.7g/L(25.9 oC) |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37 |
| PSA: | 74.60000 |
| LogP: | 0.96200 |
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Specification
The 3-Methyladipic acid, with CAS registry number 3058-01-3, belongs to the following product categories: API intermediates. It has the systematic name of (3S)-3-methylhexanedioate. This chemical is a kind of white fine crystalline powder. What's more, its EINECS is 221-293-3.
Physical properties of 3-Methyladipic acid: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 74.6 Å2; (11)Enthalpy of Vaporization: 64.29 kJ/mol; (12)Vapour Pressure: 1.47E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-methyl-cyclohexanol. This reaction will need reagents sodium nitrite, oxygen and solvent trifluoroacetic acid. The reaction time is 5 hour(s) with reaction temperature of 0 - 20 ℃. The yield is about 60%.
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Uses of 3-Methyladipic acid: it can be used to produce 3-methyl-cyclopentanone. This reaction will need reagent quicklime.
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When you are using this chemical, please be cautious about it as the following:
The 3-Methyladipic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, 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)C[C@H](CCC(=O)[O-])C
(2)InChI: InChI=1/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t5-/m0/s1
(3)InChIKey: SYEOWUNSTUDKGM-QUCRTXIXBL
(4)Std. InChI: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t5-/m0/s1
(5)Std. InChIKey: SYEOWUNSTUDKGM-YFKPBYRVSA-L