3-methylbutyl 2-methylbut-2-enoate

• ChemBase ID: 149346
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C/C=C(\C)/C(=O)OCCC(C)C
• Canonical SMILES: C/C=C(/C(=O)OCCC(C)C)\C
• InChI: InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3
• InChIKey: ZARFDQHJMNVNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-methylbut-2-enoate
• IUPAC Traditional name: 3-methylbutyl 2-methylbut-2-enoate
• Synonyms: Isoamyl tiglate; (E)-2-甲基巴豆酸异戊酯

Database IDs

• CAS Number: 41519-18-0
• EC Number: 255-423-5
• MDL Number: MFCD00016628
• PubChem SID: 24902000; 162243513
• PubChem CID: 5463682

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3052783
• LogD (pH = 7.4): 3.3052783
• Log P: 3.3052783
• Molar Refractivity: 50.5133 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-205 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 0.897 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)
• Organoleptic: fruity; wine-like

Safety Information

• German water hazard class: 3

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥97%
• Linear Formula: CH3CH=C(CH3)CO2CH2CH2CH(CH3)2

DETAILS

Sigma Aldrich - W501018

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum