Basic information
- Name:
2-Propenoic acid, octylester
- Superlist Name:
- octyl acrylate
- CAS No.:
2499-59-4
- Molecular Structure:
- Formula:
- C11H20O2
- Molecular Weight:
- 184.28
- Synonyms:
- Acrylicacid, octyl ester (6CI,8CI);1-Octyl acrylate;ENT 3827;NSC 5177;Octyl2-propenoate;Octyl acrylate;n-Octyl acrylate;Acrylic acid, octyl ester;
- EINECS:
- 219-696-4
- Density:
- 0.883 g/cm3
- Boiling Point:
- 228.999 °C at 760 mmHg
- Flash Point:
- 77.074 °C
- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36/37/39 Details
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Specification
The 2-Propenoic acid, octylester, with the CAS registry number 2499-59-4, is also known as NSC 5177 . It belongs to the product category of Monomer. Its EINECS registry number is 219-696-4. This chemical's molecular formula is C11H20O2 and molecular weight is 184.2753. Its IUPAC name is called octyl prop-2-enoate.
Physical properties of 2-Propenoic acid, octylester: (1)ACD/LogP: 4.51; (2)ACD/LogD (pH 5.5): 4.51; (3)ACD/LogD (pH 7.4): 4.51; (4)ACD/BCF (pH 5.5): 1583.86; (5)ACD/BCF (pH 7.4): 1583.86; (6)ACD/KOC (pH 5.5): 6791.34; (7)ACD/KOC (pH 7.4): 6791.34; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 9; (10)Index of Refraction: 1.435; (11)Molar Refractivity: 54.51 cm3; (12)Molar Volume: 208.6 cm3; (13)Surface Tension: 28.8 dyne/cm; (14)Density: 0.883 g/cm3; (15)Flash Point: 77.1 °C; (16)Enthalpy of Vaporization: 46.56 kJ/mol; (17)Boiling Point: 229 °C at 760 mmHg; (18)Vapour Pressure: 0.0712 mmHg at 25°C.
Preparation: this chemical can be prepared by octan-1-ol and acrylic acid vinyl ester. This reaction will need solvent 2,2,4-trimethyl-pentane. The reaction temperature is 37 °C.
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Uses of 2-Propenoic acid, octylester: it can be used to produce trans-cinnamic acid octyl ester at temperature of 100 °C. This reaction will need reagent Bu3N with reaction time of 2 hours. The yield is about 93%.
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When you are using this chemical, please be cautious about it as the following:
This chemical 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, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCOC(=O)C=C
(2)InChI: InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3
(3)InChIKey: ANISOHQJBAQUQP-UHFFFAOYSA-N
