hexyl prop-2-enoate

• ChemBase ID: 111896
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCCCOC(=O)C=C
• Canonical SMILES: CCCCCCOC(=O)C=C
• InChI: InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
• InChIKey: LNMQRPPRQDGUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl prop-2-enoate
• IUPAC Traditional name: hexyl acrylate
• Synonyms: n-HEXYL ACRYLATE; Hexyl acrylate; Acrylic acid n-hexyl ester; n-Hexyl acrylate; Hexyl acrylate; 正己基丙烯酸酯; 丙烯酸正己酯

Database IDs

• CAS Number: 2499-95-8
• EC Number: 219-698-5
• MDL Number: MFCD00048881
• Beilstein Number: 1757327
• PubChem SID: 24865606; 162096749
• PubChem CID: 17259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.125211
• LogD (pH = 7.4): 3.125211
• Log P: 3.125211
• Molar Refractivity: 45.1361 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45°C
• Boiling Point: 88-89°C/24mm; 88-90 °C/24 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C; 68°C(154°F)
• Density: 0.888 g/mL at 25 °C(lit.); 0.890
• Refractive Index: 1.4280; n20/D 1.428(lit.)

Safety Information

• RTECS: AT1450000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38-43-51/53; R:36/37/38-43-51/53
• Safety Statements: 2-24-26-37-61; 24-26-37-61; S:24-26-37-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335-H411; H315-H319-H317-H335-H227-H411
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P273-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

• Purity: 95%, stab. with hydroquinone; 95+%; 98%
• Contains: 100 ppm hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2(CH2)5CH3

DETAILS

MP Biomedicals - 05221602

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 408905

Packaging
25, 100 mL in poly bottle