4-tert-butylcyclohexyl acetate

• ChemBase ID: 108544
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC(=O)OC1CCC(CC1)C(C)(C)C
• Canonical SMILES: CC(=O)OC1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3
• InChIKey: MBZRJSQZCBXRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohexyl acetate
• IUPAC Traditional name: 4-tert-butylcyclohexyl acetate
• Synonyms: 4-tert-Butylcyclohexyl acetate, mixture of cis and trans; 4-tert-BUTYLCYCLOHEXYL ACETATE; 4-TERT-BUTYLCYCLOHEXYL ACETIC ACID; 4-叔丁基环己基乙酸酯，顺式和反式混合物

Database IDs

• CAS Number: 105906-07-8; 32210-23-4
• EC Number: 250-954-9
• MDL Number: MFCD00019354
• PubChem SID: 24861522; 162094392
• PubChem CID: 36081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0404727
• LogD (pH = 7.4): 3.0404727
• Log P: 3.0404727
• Molar Refractivity: 56.6003 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-230 °C/25 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 0.934 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)

Safety Information

• RTECS: AF7117000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: 98%; 99%
• Linear Formula: CH3CO2C6H10C(CH3)3

DETAILS

MP Biomedicals - 05207765

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 347736

Packaging
25 g in glass bottle