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| CAS No.: | 2756-56-1 |
|---|---|
| Name: | Isobornyl propanoate |
| Molecular Structure: | |
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| Formula: | C13H22O2 |
| Molecular Weight: | 210.316 |
| Synonyms: | Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-, propanoate, (1R,2R,4R)-rel- (9CI);Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-, propanoate, exo-;Isoborneol, propionate (7CI,8CI);Propionicacid, isobornyl ester (6CI);Isobornyl propionate;NSC67993; |
| EINECS: | 220-410-5 |
| Density: | 0.996 g/cm3 |
| Boiling Point: | 237.205 °C at 760 mmHg |
| Flash Point: | 99.324 °C |
| Solubility: | 19.8mg/L at 24℃ |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 3.15440 |
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Specification
The Isobornyl propanoate with the CAS number 2756-56-1 is also called Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-, propanoate, exo-. Its EINECS registry number is 220-410-5. The molecular formula is C13H22O2. This chemical belongs to the following product categories: (1)Alphabetical Listings; (2)Flavors and Fragrances; (3)I-L.
The properties of the Isobornyl propanoate are: (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.13; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 815.94; (6)ACD/BCF (pH 7.4): 815.94; (7)ACD/KOC (pH 5.5): 4224.4; (8)ACD/KOC (pH 7.4): 4224.4; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 59.97 cm3; (15)Molar Volume: 211.1 cm3; (16)Polarizability: 23.77×10-24cm3; (17)Surface Tension: 32.9 dyne/cm; (18)Enthalpy of Vaporization: 47.4 kJ/mol; (19)Vapour Pressure: 0.0454 mmHg at 25°C.
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: CCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
(2)InChI: InChI=1/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m0/s1
(3)InChIKey: FAFMZORPAAGQFV-OUJBWJOFBT