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

• ChemBase ID: 150739
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CC/C=C\CCOC(=O)CC(C)C
• Canonical SMILES: CC/C=C\CCOC(=O)CC(C)C
• InChI: InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
• InChIKey: AIQLNKITFBJPFO-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl 3-methylbutanoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl 3-methylbutanoate
• Synonyms: cis-3-Hexenyl 3-methylbutanoate; 顺式-3-己烯基异戊酸酯

Database IDs

• CAS Number: 35154-45-1
• EC Number: 252-404-3
• MDL Number: MFCD00036533
• PubChem SID: 24901738; 162244900
• PubChem CID: 5367681
• FEMA ID: 3498
• Council of Europe Number: 2344
• Flavis Number: 9.399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2057867
• LogD (pH = 7.4): 3.2057867
• Log P: 3.2057867
• Molar Refractivity: 55.3815 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: 98 °C/15 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.874 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)
• Organoleptic: apple; green

Safety Information

• RTECS: NY1505000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Halal; Kosher
• Linear Formula: (CH3)2CHCH2CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W349801

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
9 kg in steel drum