prop-2-en-1-yl 2-(3-methylbutoxy)acetate

• ChemBase ID: 136973
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: CC(C)CCOCC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)COCCC(C)C
• InChI: InChI=1S/C10H18O3/c1-4-6-13-10(11)8-12-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3
• InChIKey: XCWPXUNHSPOFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-(3-methylbutoxy)acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-(3-methylbutoxy)acetate
• Synonyms: Allyl isoamyl glycolate; 异戊氧基乙酸烯丙酯

Database IDs

• CAS Number: 67634-00-8
• EC Number: 266-803-5
• MDL Number: MFCD03424212
• PubChem SID: 24901923; 162231240
• PubChem CID: 106729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0905948
• LogD (pH = 7.4): 2.0905948
• Log P: 2.0905948
• Molar Refractivity: 51.4511 cm^3
• Polarizability: 20.368004 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206-226 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.937 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4317(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C10H18O3