(2E)-pent-2-enal

• ChemBase ID: 147744
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CC/C=C/C=O
• Canonical SMILES: CC/C=C/C=O
• InChI: InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
• InChIKey: DTCCTIQRPGSLPT-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-pent-2-enal
• IUPAC Traditional name: 2-pentenal
• Synonyms: 2-Ethylacrylic aldehyde; trans-2-Pentenal; 2-乙基丙烯醛; 反式-2-戊烯醛

Database IDs

• CAS Number: 1576-87-0
• EC Number: 216-414-1
• MDL Number: MFCD00009615
• Beilstein Number: 1719742
• PubChem SID: 162241927; 24901559; 24856320; 24887098
• PubChem CID: 5364752
• FEMA ID: 3218
• Council of Europe Number: 10375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2055347
• LogD (pH = 7.4): 1.2055347
• Log P: 1.2055347
• Molar Refractivity: 26.6405 cm^3
• Polarizability: 9.770434 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C; 80-81 °C/160 mmHg(lit.)
• Flash Point: 22 °C; 22°C(71°F); 71.6 °F
• Density: 0.86 g/mL at 25 °C(lit.); 0.860
• Refractive Index: 1.4414; n20/D 1.440-1.446(lit.); n20/D 1.444
• Organoleptic: apple; orange; green; vegetable

Safety Information

• RTECS: SB1560000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-37; 29
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90% (GC); ≥95%; 95%; 96%
• Grade: FG; Halal; Kosher; NI; technical
• Linear Formula: C2H5CH=CHCHO

DETAILS

Sigma Aldrich - 269255

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W321818

Packaging
Packaged in glass bottles