cyclohexyl butanoate

• ChemBase ID: 109633
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCC(=O)OC1CCCCC1
• Canonical SMILES: CCCC(=O)OC1CCCCC1
• InChI: InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3
• InChIKey: VZHUBBUZNIULNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl butanoate
• IUPAC Traditional name: cyclohexyl butanoate
• Synonyms: CYCLOHEXYL-N-BUTYRATE; Butyric acid cyclohexyl ester; Cyclohexyl butyrate; 丁酸环己酯

Database IDs

• CAS Number: 1551-44-6
• EC Number: 216-290-9
• MDL Number: MFCD00046354
• Beilstein Number: 2083414
• PubChem SID: 24901008; 162095250
• PubChem CID: 243783
• FEMA ID: 2351
• Council of Europe Number: 2082
• Flavis Number: 9.23

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8669233
• LogD (pH = 7.4): 2.8669233
• Log P: 2.8669233
• Molar Refractivity: 47.6549 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202-203 °C/700 mmHg(lit.); 90°C/15mm
• Flash Point: 172.4 °F; 78 °C
• Density: 0.940; 0.943 g/mL at 25 °C(lit.)
• Refractive Index: 1.4420; n20/D 1.4425(lit.)
• Organoleptic: apple; pineapple

Safety Information

• RTECS: ES8915000
• German water hazard class: 2
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: Kosher
• Linear Formula: CH3CH2CH2CO2C6H11

DETAILS

MP Biomedicals - 05211958

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W235105

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum