3,5,5-trimethylhexyl prop-2-enoate

• ChemBase ID: 149589
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC(CCOC(=O)C=C)CC(C)(C)C
• Canonical SMILES: C=CC(=O)OCCC(CC(C)(C)C)C
• InChI: InChI=1S/C12H22O2/c1-6-11(13)14-8-7-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3
• InChIKey: FIXKCCRANLATRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylhexyl prop-2-enoate
• IUPAC Traditional name: 3,5,5-trimethylhexyl prop-2-enoate
• Synonyms: 3,5,5-Trimethylhexyl acrylate; 3,5,5-三甲基己基丙烯酸酯

Database IDs

• CAS Number: 45125-03-9
• MDL Number: MFCD00080661
• PubChem SID: 162243752; 24866547
• PubChem CID: 4391003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9992964
• LogD (pH = 7.4): 3.9992964
• Log P: 3.9992964
• Molar Refractivity: 58.7084 cm^3
• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -34 °C(lit.)
• Boiling Point: 55 °C/0.4 mmHg(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 0.875 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: technical grade
• Contains: 15-20 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2CH2CH2CH(CH3)CH2C(CH3)3

DETAILS

Sigma Aldrich - 424021

Packaging
25 mL in poly bottle