2-methyl-4-propyl-1,3-oxathiane

• ChemBase ID: 152988
• Molecular Formular: C8H16OS
• Molecular Mass: 160.27704
• Monoisotopic Mass: 160.09218613
• SMILES: CCCC1CCOC(S1)C
• Canonical SMILES: CCCC1CCOC(S1)C
• InChI: InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
• InChIKey: GKGOLPMYJJXRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-propyl-1,3-oxathiane
• IUPAC Traditional name: 2-methyl-4-propyl-1,3-oxathiane
• Synonyms: 2-Methyl-4-propyl-1,3-oxathiane; 2-Methyl-4-propyl-1,3-oxathiane, mixture of cis and trans; 2-Methyl-4-n-propyl-1,3-oxathiane, cis + trans; 2-甲基-4-丙基-1,3-氧硫杂环己烷; 2-甲基-4-正丙基-1,3-氧硫杂环己烷,顺式+反式

Database IDs

• CAS Number: 67715-80-4
• MDL Number: MFCD00673203
• PubChem SID: 162247129; 24901790
• PubChem CID: 101010
• FEMA ID: 3578
• Council of Europe Number: 11540
• Flavis Number: 16.03

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.192744
• LogD (pH = 7.4): 2.192744
• Log P: 2.192744
• Molar Refractivity: 46.3666 cm^3
• Polarizability: 18.49986 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218-220 °C(lit.); 218-220°C
• Flash Point: 122 °F; 50 °C
• Density: 0.975 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4800(lit.)
• Organoleptic: tropical; green

Safety Information

• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 99%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C8H16OS