2-octyl-2,3-dihydro-1,2-thiazol-3-one

• ChemBase ID: 158446
• Molecular Formular: C11H19NOS
• Molecular Mass: 213.33966
• Monoisotopic Mass: 213.11873523
• SMILES: CCCCCCCCn1c(=O)ccs1
• Canonical SMILES: CCCCCCCCn1sccc1=O
• InChI: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
• InChIKey: JPMIIZHYYWMHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-octyl-2,3-dihydro-1,2-thiazol-3-one
• IUPAC Traditional name: 3(2H)-isothiazolone, 2-octyl-
• Synonyms: 2-Octyl-4-isothiazolin-3-one; Pancil; RH 893; SD 888; Skane 8; Kathon; Octhilinone; 2-Octyl-3(2H)-isothiazolone; Octhilinone; 2-Octyl-4-isothiazolin-3-one; 2-Octylisothiazol-3(2H)-one; N-辛基异噻唑啉酮; 辛噻酮; 2-辛基-4-异噻唑啉-3-酮

Database IDs

• CAS Number: 26530-20-1
• EC Number: 247-761-7
• MDL Number: MFCD00072473
• Beilstein Number: 1211137
• PubChem SID: 162252582; 24869742
• PubChem CID: 33528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3331895
• LogD (pH = 7.4): 3.3331895
• Log P: 3.3331895
• Molar Refractivity: 62.7879 cm^3
• Polarizability: 24.297495 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Oil
• Boiling Point: 120°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: NX8156900
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-23/24-34-43-50/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314-H317-H331-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

Product Information

• Purity: 95+%; 97%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H19NOS

DETAILS

Sigma Aldrich - 46078

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - O239300

Fungicide. Antimicrobial agent.