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| CAS No.: | 35376-00-2 |
|---|---|
| Name: | methyl 7-oxoheptanoate |
| Article Data: | 44 |
| Molecular Structure: | |
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| Formula: | C8H14O3 |
| Molecular Weight: | 158.197 |
| Synonyms: | Pimelaldehydicacid methyl ester (6CI);6-(Methoxycarbonyl)hexanal;6-Formylhexanoic acidmethyl ester;7-Oxoheptanoic acid methyl ester;Methyl 6-formylhexanoate;Methyl 7-oxoheptanoate;Methyl pimelaldehydate; |
| EINECS: | 252-535-6 |
| Density: | 0.98 g/cm3 |
| Boiling Point: | 210.2 °C at 760 mmHg |
| Flash Point: | 82 °C |
| PSA: | 43.37000 |
| LogP: | 1.30880 |
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Specification
The Heptanoic acid, 7-oxo-,methyl ester, with the CAS registry number 35376-00-2, is also known as 6-(Methoxycarbonyl)hexanal. Its EINECS number is 252-535-6. This chemical's molecular formula is C8H14O3 and molecular weight is 158.19. What's more, its IUPAC name is methyl 7-oxoheptanoate.
Physical properties of Heptanoic acid, 7-oxo-,methyl ester are: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/BCF (pH 5.5): 2.65; (5)ACD/KOC (pH 5.5): 69.88; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 43.37 Å2; (10)Index of Refraction: 1.422; (11)Molar Refractivity: 41.07 cm3; (12)Molar Volume: 161.3 cm3; (13)Surface Tension: 32 dyne/cm; (14)Density: 0.98 g/cm3; (15)Flash Point: 82 °C; (16)Enthalpy of Vaporization: 44.65 kJ/mol; (17)Boiling Point: 210.2 °C at 760 mmHg; (18)Vapour Pressure: 0.195 mmHg at 25°C.
Preparation: this chemical can be prepared by 7-hydroxy-heptanoic acid, methyl ester at the ambient temperature. This reaction will need reagent pyridinium chlorochromate (PCC), molecular sieve 3A and solvent CH2Cl2 with the reaction time of 1 hour. The yield is about 96%.
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Uses of Heptanoic acid, 7-oxo-,methyl ester: it can be used to produce 6-[1,3]dioxolan-2-yl-hexanoic acid methyl ester by heating. It will need reagent TsOH·H2O and solvent benzene with the reaction time of 4 hours. The yield is about 81%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)CCCCCC=O
(2)InChI: InChI=1S/C8H14O3/c1-11-8(10)6-4-2-3-5-7-9/h7H,2-6H2,1H3
(3)InChIKey: NJVFYRBRYZXABC-UHFFFAOYSA-N