hexyl (2E)-but-2-enoate

• ChemBase ID: 150671
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCCCCOC(=O)/C=C/C
• Canonical SMILES: CCCCCCOC(=O)/C=C/C
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+
• InChIKey: MZNHUHNWGVUEAT-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl (2E)-but-2-enoate
• IUPAC Traditional name: 2-butenoic acid, hexyl ester
• Synonyms: Hexyl crotonate; Hexyl trans-2-butenoate; 巴豆酸己酯; 2-丁烯酸己酯

Database IDs

• CAS Number: 19089-92-0
• EC Number: 242-808-8
• MDL Number: MFCD00169860
• PubChem SID: 24901662; 162244832
• PubChem CID: 5366038
• FEMA ID: 3354
• Council of Europe Number: 10688
• Flavis Number: 9.266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.511846
• LogD (pH = 7.4): 3.511846
• Log P: 3.511846
• Molar Refractivity: 50.8096 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 192.2 °F; 89 °C
• Density: 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)
• Organoleptic: pineapple

Safety Information

• RTECS: GQ4222000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: Halal; Kosher; NI
• Linear Formula: CH3CH=CHCO2(CH2)5CH3

DETAILS

Sigma Aldrich - W335401

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in poly drum