5-phenylpentan-1-ol

• ChemBase ID: 136657
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1ccc(cc1)CCCCCO
• Canonical SMILES: OCCCCCc1ccccc1
• InChI: InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
• InChIKey: DPZMVZIQRMVBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpentan-1-ol
• IUPAC Traditional name: phenylpentanol
• Synonyms: 5-Phenyl-1-pentanol; Benzenepentanol; 苯戊醇; 5-苯基-1-戊醇

Database IDs

• CAS Number: 10521-91-2
• EC Number: 234-064-8
• MDL Number: MFCD00002979
• Beilstein Number: 1935233
• PubChem SID: 24851308; 24901813; 162230927
• PubChem CID: 61523
• FEMA ID: 3618
• Council of Europe Number: 674
• Flavis Number: 2.051

CALCULATED PROPERTIES

• Acid pKa: 16.843937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8282633
• LogD (pH = 7.4): 2.8282633
• Log P: 2.8282633
• Molar Refractivity: 51.4319 cm^3
• Polarizability: 20.105078 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-114°C/1.5mm; 155 °C/20 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 0.975; 0.975 g/mL at 25 °C(lit.)
• Refractive Index: 1.5160; n20/D 1.516; n20/D 1.516(lit.)
• Organoleptic: carnation; medicinal

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-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%; ≥98.0% (GC); 97%; 99%
• Grade: Kosher; purum
• Linear Formula: C6H5(CH2)5OH

DETAILS

Sigma Aldrich - W361801

Packaging
1 kg in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W361808

包装
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 188220

Packaging
5, 25 g in glass bottle