3-hexylthiophene

• ChemBase ID: 82041
• Molecular Formular: C10H16S
• Molecular Mass: 168.29904
• Monoisotopic Mass: 168.09727151
• SMILES: s1cc(CCCCCC)cc1
• Canonical SMILES: CCCCCCc1cscc1
• InChI: InChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3
• InChIKey: JEDHEMYZURJGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexylthiophene
• IUPAC Traditional name: 3-hexylthiophene
• Synonyms: 3-(Hex-1-yl)thiophene; 3-Hexylthiophene; 3-Hexylthiophene; 3-n-Hexylthiophene; 3-己基噻吩

Database IDs

• CAS Number: 1693-86-3
• MDL Number: MFCD00143181
• Beilstein Number: 1617129
• PubChem SID: 162069160; 24864785
• PubChem CID: 566849

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4899526
• LogD (pH = 7.4): 4.4899526
• Log P: 4.4899526
• Molar Refractivity: 51.21 cm^3
• Polarizability: 19.950531 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C/0.45 mmHg(lit.); 65°C/0.45mm; 65°C/0.45mm
• Flash Point: 37 °C; 37°C; 37°C(99°F); 98.6 °F
• Density: 0.936; 0.936 g/mL at 25 °C(lit.)
• Refractive Index: 1.4960; n20/D 1.496; n20/D 1.496(lit.)

Safety Information

• Storage Warning: Harmful/Flammable
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36; 9-23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H301-H311-H332-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.0% (GC); ≥99%; 97%; 99+%
• Grade: purum
• Empirical Formula (Hill Notation): C10H16S

DETAILS

Sigma Aldrich - 399051

Application
Conducting polymer precursor.1
Packaging
1, 5 g in glass bottle