(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate

• ChemBase ID: 140078
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CC/C=C\CCOC(=O)/C(=C/C)/C
• Canonical SMILES: CC/C=C\CCOC(=O)/C(=C/C)/C
• InChI: InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+
• InChIKey: JNWQKXUWZWKUAY-JQEGGOPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate
• Synonyms: cis-3-Hexenyl tiglate; 惕各酸叶醇酯

Database IDs

• CAS Number: 67883-79-8
• EC Number: 267-554-5
• MDL Number: MFCD00036528
• PubChem SID: 24901942; 162234322
• PubChem CID: 15461361
• FEMA ID: 3931
• Flavis Number: 9.559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5454748
• LogD (pH = 7.4): 3.5454748
• Log P: 3.5454748
• Molar Refractivity: 56.2833 cm^3
• Polarizability: 21.274233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/5 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)
• Organoleptic: banana; fatty; pepper; earthy; vegetable; green

Safety Information

• RTECS: EM9253500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%
• Grade: Kosher
• Contains: may contain up to 0.10% synthetic alpha-tocopherol
• Linear Formula: CH3CH=C(CH3)CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W393118

Biochem/physiol Actions
Odor at 1%
Taste at 1-5 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum