(2E)-2-methylpent-2-enal

• ChemBase ID: 107659
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CC/C=C(\C)/C=O
• Canonical SMILES: C/C(=C\CC)/C=O
• InChI: InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3
• InChIKey: IDEYZABHVQLHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-methylpent-2-enal; 2-methylpent-2-enal
• IUPAC Traditional name: 2-pentenal, 2-methyl-
• Synonyms: 2-Methyl-2-pentenal; 2-Methyl-2-pentenal, (E)+(Z); 2-METHYL-2-PENTENOIC ALDEHYDE; 2-甲基-2-戊烯醛; 2-甲基-2-戊烯醛, (E)+(Z)

Database IDs

• CAS Number: 623-36-9
• EC Number: 210-789-5
• MDL Number: MFCD00006978
• Beilstein Number: 506124
• PubChem SID: 24901544; 24857727; 162106062
• PubChem CID: 5319754
• FEMA ID: 3194
• Council of Europe Number: 2129
• Flavis Number: 5.09

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6010852
• LogD (pH = 7.4): 1.6010852
• Log P: 1.6010852
• Molar Refractivity: 30.9976 cm^3
• Polarizability: 11.614851 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90°C
• Boiling Point: 134-136°C; 137-138 °C/765 mmHg(lit.)
• Flash Point: 31°C(87°F); 32 °C; 89.6 °F
• Density: 0.86 g/mL at 25 °C(lit.); 0.860
• Refractive Index: 1.4495; n20/D 1.45(lit.)
• Organoleptic: fruity; green

Safety Information

• Storage Warning: Air Sensitive
• RTECS: SB2100000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1989; UN1988
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-36; 10-20-37-41
• Safety Statements: 26; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H332; H331-H335-H318-H226
• GHS Precautionary statements: P260-P280-P305+P351+P338-P309-P310; 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%
• Grade: Halal; Kosher; NI
• Linear Formula: C2H5CH=C(CH3)CHO

DETAILS

MP Biomedicals - 05204517

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 294667

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W319406

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