3-methylbut-2-enal

• ChemBase ID: 141083
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CC(=CC=O)C
• Canonical SMILES: O=CC=C(C)C
• InChI: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
• InChIKey: SEPQTYODOKLVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-2-enal
• IUPAC Traditional name: prenal
• Synonyms: 3-Methylcrotonaldehyde; 3,3-Dimethylacrylaldehyde; 3,3-Dimethylacrolein; 3-Methylcrotonaldehyde; 3-Methyl-2-butenal; Prenal; 3-Methyl-2-butenal; 3-甲基巴豆醛; 3,3-二甲基丙烯醛; 3-甲基-2-丁烯醛; 3-甲基-2-丁醛; 3-甲基巴豆醛; 异戊烯醛; 3-甲基-2-丁烯醛

Database IDs

• CAS Number: 107-86-8
• EC Number: 203-527-6
• MDL Number: MFCD00010291
• Beilstein Number: 1734740
• PubChem SID: 24858322; 24901828; 162235318; 24884593
• PubChem CID: 61020
• FEMA ID: 3646
• Flavis Number: 5.124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0043273
• LogD (pH = 7.4): 1.0043273
• Log P: 1.0043273
• Molar Refractivity: 26.3215 cm^3
• Polarizability: 9.770434 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-135 °C(lit.)
• Flash Point: 33 °C; 91.4 °F
• Density: 0.872 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462; n20/D 1.462(lit.)
• Vapor Pressure: 7 mmHg ( 20 °C)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1989
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-37/38-41-43
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)2C=CHCHO

DETAILS

Sigma Aldrich - 304077

Packaging
5, 25 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 304077.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W364607

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle