4-tert-butylcyclohexyl prop-2-enoate

• ChemBase ID: 149605
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: CC(C)(C)C1CCC(CC1)OC(=O)C=C
• Canonical SMILES: C=CC(=O)OC1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C13H22O2/c1-5-12(14)15-11-8-6-10(7-9-11)13(2,3)4/h5,10-11H,1,6-9H2,2-4H3
• InChIKey: LAIJAUHBAWLPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohexyl prop-2-enoate
• IUPAC Traditional name: 4-tert-butylcyclohexyl prop-2-enoate
• Synonyms: 4-tert-Butylcyclohexyl acrylate; 4-叔丁基环己基丙烯酸酯

Database IDs

• CAS Number: 84100-23-2
• EC Number: 282-104-8
• MDL Number: MFCD00590678
• PubChem SID: 24870422; 162243768
• PubChem CID: 688322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0300994
• LogD (pH = 7.4): 4.0300994
• Log P: 4.0300994
• Molar Refractivity: 61.248 cm^3
• Polarizability: 24.46838 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 102 °C; 215.6 °F
• Density: 1.108 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Linear Formula: H2C=CHCO2C6H10C(CH3)3

DETAILS

Sigma Aldrich - 467545

Packaging
250 mL in glass bottle