6-methylheptyl prop-2-enoate

• ChemBase ID: 151531
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CC(C)CCCCCOC(=O)C=C
• Canonical SMILES: C=CC(=O)OCCCCCC(C)C
• InChI: InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3
• InChIKey: DXPPIEDUBFUSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptyl prop-2-enoate
• IUPAC Traditional name: isooctyl acrylate
• Synonyms: Isooctyl acrylate; 丙烯酸异辛酯

Database IDs

• CAS Number: 29590-42-9
• EC Number: 249-707-8
• MDL Number: MFCD00080602
• PubChem SID: 162245684; 24867371
• PubChem CID: 165746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.856799
• LogD (pH = 7.4): 3.856799
• Log P: 3.856799
• Molar Refractivity: 54.2857 cm^3
• Polarizability: 21.513336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125 °C/20 mmHg(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 0.88 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• RTECS: UD3391000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-28-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: >90%
• Contains: 75-125 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2(CH2)5CH(CH3)2

DETAILS

Sigma Aldrich - 437425

Packaging
100 mL in poly bottle