6-oxo-6-[2-(prop-2-enoyloxy)ethoxy]hexyl 6-hydroxyhexanoate

• ChemBase ID: 138487
• Molecular Formular: C17H28O7
• Molecular Mass: 344.40002
• Monoisotopic Mass: 344.18350324
• SMILES: C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCO
• Canonical SMILES: OCCCCCC(=O)OCCCCCC(=O)OCCOC(=O)C=C
• InChI: InChI=1S/C17H28O7/c1-2-15(19)23-13-14-24-17(21)10-6-4-8-12-22-16(20)9-5-3-7-11-18/h2,18H,1,3-14H2
• InChIKey: RFCHIDVGNNTTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6-[2-(prop-2-enoyloxy)ethoxy]hexyl 6-hydroxyhexanoate
• IUPAC Traditional name: 6-oxo-6-[2-(prop-2-enoyloxy)ethoxy]hexyl 6-hydroxyhexanoate
• Synonyms: Dicaprolactone 2-(acryloyloxy)ethyl ester; 二己内酯 2-(丙烯酰氧基)乙酯

Database IDs

• CAS Number: 80413-52-1
• MDL Number: MFCD00192001
• PubChem SID: 162232742
• PubChem CID: 4438228

CALCULATED PROPERTIES

• Acid pKa: 16.843935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.29945
• LogD (pH = 7.4): 2.29945
• Log P: 2.29945
• Molar Refractivity: 87.373 cm^3
• Polarizability: 34.80198 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.466(lit.)
• Vapor Pressure: 0.01 mmHg ( 20 °C)

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34-42/43
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H317-H331-H334
• GHS Precautionary statements: P261-P280-P301 + P310-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
• RID/ADR: UN 2927 6.1/PG 2

Product Information

• Contains: 700 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: HO(CH2)5CO2(CH2)5CO2CH2CH2O2CCH=CH2