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| CAS No.: | 2349-13-5 |
|---|---|
| Name: | HEPTYL ISOBUTYRATE |
| Molecular Structure: | |
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| Formula: | C11H22O2 |
| Molecular Weight: | 186.294 |
| Synonyms: | Isobutyricacid, heptyl ester (7CI,8CI);ENT 21506;Heptyl isobutanoate;Heptylisobutyrate; |
| EINECS: | 219-076-3 |
| Density: | 0.87 g/cm3 |
| Melting Point: | -57.5°C (estimate) |
| Boiling Point: | 214.2 °C at 760 mmHg |
| Flash Point: | 82.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 3.15600 |
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Specification
The CAS registry number of Propanoic acid,2-methyl-, heptyl ester is 2349-13-5. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances. This chemical is also named as Isobutyric acid, heptyl ester. Its EINECS registry number is 219-076-3. In addition, its molecular formula is C11H22O2 and molecular weight is 186.29. Its systematic name and IUPAC name are the same which is called heptyl 2-methylpropanoate.
Physical properties about Propanoic acid,2-methyl-, heptyl ester are: (1)ACD/LogP: 4.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.24; (5)ACD/BCF (pH 5.5): 989.27; (6)ACD/BCF (pH 7.4): 989.27; (7)ACD/KOC (pH 5.5): 4848.95; (8)ACD/KOC (pH 7.4): 4848.95; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.425 ; (13)Molar Refractivity: 54.74 cm3; (14)Molar Volume: 213.9 cm3; (15)Surface Tension: 27.9 dyne/cm; (16)Density: 0.87 g/cm3; (17)Flash Point: 82.9 °C; (18)Enthalpy of Vaporization: 45.05 kJ/mol; (19)Boiling Point: 214.2 °C at 760 mmHg; (20)Vapour Pressure: 0.158 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCC)C(C)C
(2)InChI: InChI=1/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
(3)InChIKey: RFDUMBPGZUIKOG-UHFFFAOYAH