5-(but-2-en-2-yl)-2,2-dimethyloxolane

• ChemBase ID: 152877
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C/C=C(\C)/C1CCC(O1)(C)C
• Canonical SMILES: C/C=C(/C1CCC(O1)(C)C)\C
• InChI: InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3
• InChIKey: LPEYLSKLVYWOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(but-2-en-2-yl)-2,2-dimethyloxolane
• IUPAC Traditional name: 5-(but-2-en-2-yl)-2,2-dimethyloxolane
• Synonyms: Ocimene quintoxide; (±)-2,2-Dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuran; 2,2-Dimethyl-5-(1-methylpropen-1-yl)tetrahydrofuran; Ocimene quintoxide; (±)-2,2-二甲基-5-(1-甲基-1-丙烯基)四氢呋喃; 2,2-二甲基-5-(1-甲基丙烯-1-基)四氢呋喃

Database IDs

• CAS Number: 7416-35-5
• EC Number: 231-028-3
• MDL Number: MFCD00270138
• Beilstein Number: 4797901
• PubChem SID: 24901838; 162247020; 24886713
• PubChem CID: 5363526
• FEMA ID: 3665
• Flavis Number: 13.09

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6485116
• LogD (pH = 7.4): 2.6485116
• Log P: 2.6485116
• Molar Refractivity: 48.3989 cm^3
• Polarizability: 18.884768 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C
• Density: 0.865 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446; n20/D 1.4460(lit.)
• Organoleptic: citrus

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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%; ≥98.5% (GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - W366501

Packaging
1 kg in poly bottle
25, 100 g in poly bottle