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

• ChemBase ID: 150372
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CC/C=C\CCOC(=O)C(C)C
• Canonical SMILES: CC/C=C\CCOC(=O)C(C)C
• InChI: InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
• InChIKey: OSMAJVWUIUORGC-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl 2-methylpropanoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl 2-methylpropanoate
• Synonyms: cis-3-Hexenyl isobutyrate; 异丁酸顺-3-己烯基酯

Database IDs

• CAS Number: 41519-23-7
• EC Number: 255-424-0
• MDL Number: MFCD00036529
• PubChem SID: 162244533; 24901941
• PubChem CID: 5352539
• FEMA ID: 3929
• Flavis Number: 9.563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0171852
• LogD (pH = 7.4): 3.0171852
• Log P: 3.0171852
• Molar Refractivity: 50.8064 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92 °C/20 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.878 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)
• Organoleptic: apple; orange; nutty; sweet; wine-like; ethereal; minty

Safety Information

• RTECS: UA2470200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 36
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: >98%
• Grade: Halal; Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: (CH3)2CHCO2CH2CH=CHCH2CH2CH3

DETAILS

Sigma Aldrich - W392901

Biochem/physiol Actions
Odor at 1%
Taste at 1-5 ppm
General description
Natural Occurrence: Guava, spearmint, Chinese quince.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle