2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite

• ChemBase ID: 129127
• Molecular Formular: C19H26O4S
• Molecular Mass: 350.47234
• Monoisotopic Mass: 350.15518031
• SMILES: O=S(OCC#C)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C
• Canonical SMILES: C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
• InChIKey: ZYHMJXZULPZUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite
• IUPAC Traditional name: comite
• Synonyms: Omite; Comite; Uniroyal D014; Propargite; 2-(4-tert-Butylphenoxy)cyclohexyl 2-propynyl sulfite; Propargite; Propargite; Omite®; 2-(4-(tert-Butyl)phenoxy)cyclohexyl prop-2-yn-1-yl sulfite; 2-(4-叔丁基苯氧基)环己基丙炔-2-基亚硫酸酯; 克螨特; 克螨特

Database IDs

• CAS Number: 2312-35-8
• EC Number: 219-006-1
• MDL Number: MFCD00072448
• Beilstein Number: 6934289
• PubChem SID: 24868754; 162223426; 24899301
• PubChem CID: 4936
• Chemspider ID: 4767
• KEGG ID: C18602
• Wikipedia Title: Propargite

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.707281
• LogD (pH = 7.4): 4.707281
• Log P: 4.707281
• Molar Refractivity: 94.1742 cm^3
• Polarizability: 38.041565 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.5 ppm in water; miscible in organic solvents
• Apperance: dark amber viscous liquid
• Flash Point: >159.8 °F; >71 °C
• Density: 1.10 g/cm^3

Safety Information

• RTECS: WT2900000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23-38-40-41-50/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H331-H351-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C19H26O4S

DETAILS

Sigma Aldrich - 32051

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

Sigma Aldrich - 45310

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

Sigma Aldrich - PS858

Legal Information
Omite is a registered trademark of Chemtura Corporation