2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol

• ChemBase ID: 152636
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CC1(CCC(O1)C(C)(C)O)C=C
• Canonical SMILES: C=CC1(C)CCC(O1)C(O)(C)C
• InChI: InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3
• InChIKey: BRHDDEIRQPDPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
• IUPAC Traditional name: linalool oxide
• Synonyms: 2-(5-Methyl-5-vinyltetrahydro-1-furyl)-2-propanol; Linalool oxide; 2-(5-甲基-5-乙烯基四氢-1-呋喃基)-2-丙醇; 氧化芳樟醇

Database IDs

• CAS Number: 60047-17-8
• EC Number: 262-038-6
• MDL Number: MFCD00053543
• Beilstein Number: 117527
• PubChem SID: 162246780
• PubChem CID: 22310

CALCULATED PROPERTIES

• Acid pKa: 14.324534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6687572
• LogD (pH = 7.4): 1.6687572
• Log P: 1.6687572
• Molar Refractivity: 49.0441 cm^3
• Polarizability: 19.48766 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 163.4 °F; 73 °C
• Density: 0.945 g/mL at 20 °C(lit.)

Safety Information

• RTECS: OI7782000
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C10H18O2

DETAILS

Sigma Aldrich - 62141

Packaging
25 mL in glass bottle