octan-3-yl 2-methylbut-2-enoate

• ChemBase ID: 150040
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: CCCCCC(CC)OC(=O)/C(=C/C)/C
• Canonical SMILES: CCCCCC(OC(=O)/C(=C/C)/C)CC
• InChI: InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3
• InChIKey: LMBAQNNBRWRROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-3-yl 2-methylbut-2-enoate
• IUPAC Traditional name: octan-3-yl 2-methylbut-2-enoate
• Synonyms: 3-Octyl tiglate; 1-Ethylhexyl tiglate; 惕各酸1-乙基己酯

Database IDs

• CAS Number: 94133-92-3
• EC Number: 302-757-5
• MDL Number: MFCD00016641
• PubChem SID: 24901531; 162244202
• PubChem CID: 6008212
• FEMA ID: 3676
• Flavis Number: 9.539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8464937
• LogD (pH = 7.4): 4.8464937
• Log P: 4.8464937
• Molar Refractivity: 64.1095 cm^3
• Polarizability: 25.201178 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F
• Density: 0.882 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)
• Organoleptic: spicy

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥92%
• Linear Formula: CH3CH=C(CH3)CO2CH(C2H5)(CH2)4CH3

DETAILS

Sigma Aldrich - W367605

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle