(3Z)-hex-3-en-1-yl 2-methylbutanoate

• ChemBase ID: 150974
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CC/C=C\CCOC(=O)C(C)CC
• Canonical SMILES: CC/C=C\CCOC(=O)C(CC)C
• InChI: InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-
• InChIKey: JKKGTSUICJWEKB-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl 2-methylbutanoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl 2-methylbutanoate
• Synonyms: cis-3-Hexenyl 2-methylbutanoate; 顺式-3-己烯醇2-甲基丁酸酯

Database IDs

• CAS Number: 53398-85-9
• EC Number: 258-517-4
• MDL Number: MFCD00036530
• PubChem SID: 162245133; 24901737
• PubChem CID: 5365069
• FEMA ID: 3497
• Council of Europe Number: 2345
• Flavis Number: 9.854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4617538
• LogD (pH = 7.4): 3.4617538
• Log P: 3.4617538
• Molar Refractivity: 55.4074 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

• Flash Point: 181.4 °F; 83 °C
• Density: 0.878 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)
• Organoleptic: apple; herbaceous; sweet; pepper; minty; waxy

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher; NI
• Linear Formula: C2H5CH(CH3)CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W349704

Biochem/physiol Actions
Taste at 1-10 ppm
Other Notes
Natural occurrence: Apricot, spearmint, black and green tea, fresh plums.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum