2-methylbut-2-enal

• ChemBase ID: 129956
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: O=C/C(=C/C)/C
• Canonical SMILES: C/C=C(/C=O)\C
• InChI: InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
• InChIKey: ACWQBUSCFPJUPN-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbut-2-enal; (2E)-2-methylbut-2-enal
• IUPAC Traditional name: 2-butenal, 2-methyl-; trans-2-methyl-2-butenal
• Synonyms: trans-2,3-Dimethylacrolein; trans-2-Methyl-2-butenal; Tiglic aldehyde; Tiglinaldehyde; trans-2-Methyl-2-butenal; Tiglic aldehyde; 2-Methylcrotonaldehyde; trans-2,3-dimethylacrolein; tiglic aldehydn; tiglinaldehydn; tiglaldehyde; Trans-2-Methyl-2-butenal; 反式-2,3-二甲基丙烯醛; 反式-2-甲基-2-丁烯醛; 惕各醛; 顺芷醛; 反式-2-甲基-2-丁烯醛; 惕各醛

Database IDs

• CAS Number: 497-03-0
• EC Number: 207-833-0
• MDL Number: MFCD00006977
• Beilstein Number: 1698207
• PubChem SID: 24851554; 24889218; 162224242; 24901527
• PubChem CID: 5321950
• CHEMBL: 53493
• Chemspider ID: 4479558
• FEMA ID: 3407
• Unique Ingredient Identifier: 27ZVE2K81C
• Wikipedia Title: Trans-2-Methyl-2-butenal
• Council of Europe Number: 2281
• Flavis Number: 5.095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1565166
• LogD (pH = 7.4): 1.1565166
• Log P: 1.1565166
• Molar Refractivity: 26.3966 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

• Apperance: colorless liquid
• Melting Point: -78°C
• Boiling Point: 116-119 °C/752 mmHg(lit.); 116–119 °C (752 mm Hg); 116-122 °C; 117-119°C
• Flash Point: 18°C(64°F); 21 °C; 65 °F; 69.8 °F
• Density: 0.871; 0.871 g/mL at 25 °C(lit.)
• Refractive Index: 1.4480; n20/D 1.448; n20/D 1.448(lit.)
• Organoleptic: green; fruity

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-36/37/38; 11-36/37/38
• Safety Statements: 16-26-36; 26; 26-37-60
• TSCA Listed: 是
• 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: ≥96%; ≥97.0% (GC); ≥99%; 97%
• Grade: FG; Halal; Kosher; NI; purum
• Impurities: ~2% free acid; <2.0% tiglic acid
• Linear Formula: CH3CH=C(CH3)CHO

DETAILS

Sigma Aldrich - 192619

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W340707

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