hexyl 2-methylbut-2-enoate

• ChemBase ID: 107462
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCCCCCOC(=O)/C(=C/C)/C
• Canonical SMILES: CCCCCCOC(=O)/C(=C/C)/C
• InChI: InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3
• InChIKey: JTCIUOKKVACNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-methylbut-2-enoate
• IUPAC Traditional name: hexyl 2-methylbut-2-enoate
• Synonyms: HEXYL TIGLATE; Hexyl tiglate; 惕各酸己酯

Database IDs

• CAS Number: 16930-96-4
• EC Number: 240-997-1
• MDL Number: MFCD00016625
• PubChem SID: 162095092; 24901999
• PubChem CID: 637523
• Flavis Number: 9.887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9073966
• LogD (pH = 7.4): 3.9073966
• Log P: 3.9073966
• Molar Refractivity: 55.1667 cm^3
• Polarizability: 21.513336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 °C/16 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.894 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)
• Organoleptic: green; fruity

Safety Information

• RTECS: GQ5780000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH=C(CH3)CO2(CH2)5CH3

DETAILS

MP Biomedicals - 05203826

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W500909

Packaging
1 sample in glass bottle