methyl (3E)-hex-3-enoate

• ChemBase ID: 153059
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC/C=C/CC(=O)OC
• Canonical SMILES: CC/C=C/CC(=O)OC
• InChI: InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+
• InChIKey: XEAIHUDTEINXFG-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3E)-hex-3-enoate
• IUPAC Traditional name: methyl (3E)-hex-3-enoate
• Synonyms: Methyl trans-3-hexenoate; 3-己烯酸甲酯

Database IDs

• CAS Number: 2396-78-3
• EC Number: 219-256-1
• MDL Number: MFCD00672771
• PubChem SID: 24901669; 162247199
• PubChem CID: 5362782
• FEMA ID: 3364
• Flavis Number: 9.267

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5948685
• LogD (pH = 7.4): 1.5948685
• Log P: 1.5948685
• Molar Refractivity: 36.9593 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.913 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4260(lit.)
• Organoleptic: pineapple

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 98%
• Grade: Kosher
• Linear Formula: CH3CH2CH=CHCH2CO2CH3

DETAILS

Sigma Aldrich - W336408

Packaging
1 kg in glass bottle
100 g in glass bottle
5 kg in steel drum