2-tert-butylcyclohexyl acetate

• ChemBase ID: 147807
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC(=O)OC1CCCCC1C(C)(C)C
• Canonical SMILES: CC(=O)OC1CCCCC1C(C)(C)C
• InChI: InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3
• InChIKey: FINOAUDUYKVGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylcyclohexyl acetate
• IUPAC Traditional name: 2-t-butylcyclohexyl acetate
• Synonyms: o-tert-Butylcyclohexyl acetate, mixture of isomers; 邻叔丁基环己基乙酸酯

Database IDs

• CAS Number: 88-41-5
• EC Number: 201-828-7
• MDL Number: MFCD00027397
• PubChem SID: 24902097; 162241990
• PubChem CID: 62334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1184266
• LogD (pH = 7.4): 3.1184266
• Log P: 3.1184266
• Molar Refractivity: 56.5233 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: 221 °C(lit.); 221 °C/755 mmHg(lit.)
• Flash Point: 194 °F; 90 °C
• Organoleptic: fruity; citrus; woody

Safety Information

• RTECS: GV8962500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥99%
• Linear Formula: (CH3)3CC6H10OC(O)CH3

DETAILS

Sigma Aldrich - W524018

Packaging
1 kg in glass bottle
1 sample in glass bottle