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CAS No.: | 10051-45-3 |
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Name: | ENANTHIC ACID SODIUM SALT |
Molecular Structure: | |
Formula: | C7H13NaO2 |
Molecular Weight: | 152.169 |
Synonyms: | Enanthic acid sodium salt; |
EINECS: | 233-180-6 |
Density: | 1.204 g/cm3 |
Melting Point: | 350 °C |
Boiling Point: | 222.6 °C at 760 mmHg |
Flash Point: | 99.2 °C |
Solubility: | Soluble in water |
Safety: | 24/25 |
PSA: | 40.13000 |
LogP: | 0.70670 |
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The Sodium heptanoate, with the CAS registry number 10051-45-3, is also known as Enanthic acid sodium salt. Its EINECS registry number is 233-180-6. This chemical's molecular formula is C7H13NaO2 and molecular weight is 152.17. What's more, its IUPAC name is Sodium heptanoate. During using it, you should avoid contacting with skin and eyes.
Physical properties about Sodium heptanoate are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): -0.22; (5)ACD/BCF (pH 5.5): 5.99; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 74.54; (8)ACD/KOC (pH 7.4): 1.2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12) Polar Surface Area: 37.3 Å2; (13)Flash Point: 99.2 °C; (14)Enthalpy of Vaporization: 48.52 kJ/mol; (15)Boiling Point: 222.6 °C at 760 mmHg; (16)Vapour Pressure: 0.0578 mmHg at 25 °C.
Uses of Sodium heptanoate: it is used to produce other chemicals. For example, it is used to produce Heptanoic acid 3-oxo-1, 3-dihydro-isobenzofuran-1-yl ester. This reaction needs reagents PdCl2(PPh3)2, PPh3. Meanwhile, it needs solvent Acetonitrile. The reaction time is 18 hours with reaction temperature of 80 °C. The yield is about 67 %.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]C(=O)CCCCCC
(2) InChI: InChI=1/C7H14O2.Na/c1-2-3-4-5-6-7(8)9;/h2-6H2,1H3,(H,8,9);/q;+1/p-1
(3) InChIKey: NMTDPTPUELYEPL-REWHXWOFAK