1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate

• ChemBase ID: 302169
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: CC1(C2CCC1(C(C2)OC(=O)C=C)C)C
• Canonical SMILES: C=CC(=O)OC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3
• InChIKey: PSGCQDPCAWOCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate
• IUPAC Traditional name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate
• Synonyms: Acrylic acid isobornyl ester; Isobornyl acrylate; 丙烯酸异冰片酯

Database IDs

• CAS Number: 5888-33-5
• EC Number: 227-561-6
• MDL Number: MFCD00080424
• Beilstein Number: 2254825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4202096
• LogD (pH = 7.4): 3.4202096
• Log P: 3.4202096
• Molar Refractivity: 59.1135 cm^3
• Polarizability: 23.737547 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-35°C
• Boiling Point: 104-106°C/4.5mm
• Flash Point: 108°C(226°F)
• Density: 0.970
• Refractive Index: 1.4795

Safety Information

• Storage Warning: Light Sensitive
• RTECS: UD3940000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H315-H319-H335-H411-H401
• GHS Precautionary statements: P273-P305+P351+P338-P302+P352

Product Information

• Purity: tech. 85%, stab. with 100ppm 4-methoxyphenol