2-[(2-methylprop-2-enoyl)oxy]ethyl 6-hydroxyhexanoate

• ChemBase ID: 138533
• Molecular Formular: C12H20O5
• Molecular Mass: 244.2842
• Monoisotopic Mass: 244.13107374
• SMILES: CC(=C)C(=O)OCCOC(=O)CCCCCO
• Canonical SMILES: OCCCCCC(=O)OCCOC(=O)C(=C)C
• InChI: InChI=1S/C12H20O5/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13/h13H,1,3-9H2,2H3
• InChIKey: IHYBDNMNEPKOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylprop-2-enoyl)oxy]ethyl 6-hydroxyhexanoate
• IUPAC Traditional name: 2-[(2-methylprop-2-enoyl)oxy]ethyl 6-hydroxyhexanoate
• Synonyms: Caprolactone 2-(methacryloyloxy)ethyl ester; 己内酯2-(甲基丙烯酰氧基)乙酯

Database IDs

• CAS Number: 85099-10-1
• EC Number: 285-463-9
• MDL Number: MFCD00191896
• PubChem SID: 24865308; 162232788
• PubChem CID: 3020350

CALCULATED PROPERTIES

• Acid pKa: 16.843935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6563118
• LogD (pH = 7.4): 1.6563118
• Log P: 1.6563118
• Molar Refractivity: 62.22 cm^3
• Polarizability: 24.797068 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -48 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37-41-43
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H317-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Contains: 200 ppm 2-methylhydroquinone as inhibitor
• Linear Formula: HO(CH2)5CO2CH2CH2O2CC(CH3)=CH2