5-hexylthiophene-2-carbaldehyde

• ChemBase ID: 141521
• Molecular Formular: C11H16OS
• Molecular Mass: 196.30914
• Monoisotopic Mass: 196.09218613
• SMILES: CCCCCCc1ccc(s1)C=O
• Canonical SMILES: CCCCCCc1ccc(s1)C=O
• InChI: InChI=1S/C11H16OS/c1-2-3-4-5-6-10-7-8-11(9-12)13-10/h7-9H,2-6H2,1H3
• InChIKey: VWCAHBARARIQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hexylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-hexylthiophene-2-carbaldehyde
• Synonyms: 5-Hexylthiophene-2-carbaldehyde; 5-Hexylthiophene-2-carboxaldehyde; 5-己基噻吩-2-甲醛

Database IDs

• CAS Number: 100943-46-2
• MDL Number: MFCD11044868
• PubChem SID: 162235755
• PubChem CID: 11469651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.467334
• LogD (pH = 7.4): 4.467334
• Log P: 4.467334
• Molar Refractivity: 57.5162 cm^3
• Polarizability: 21.854206 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.017 g/mL at 25 °C
• Refractive Index: n20/D 1.535

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334-H413
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16OS

DETAILS

Sigma Aldrich - 699187

Packaging
1 g in glass bottle