3-methylbutanal

• ChemBase ID: 104213
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC(C)CC=O
• Canonical SMILES: O=CCC(C)C
• InChI: InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
• InChIKey: YGHRJJRRZDOVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanal
• IUPAC Traditional name: isovaleraldehyde; 3-methylbutanal
• Synonyms: 3-methylbutanal; 3-Methylbutanal; NSC 404119; Isovaleraldehyde; 3-Methylbutyraldehyde; ISOVALERALDEHYDE; ISOVALERALDEHYDE,TECH; 3-甲基丁醛; 异戊醛

Database IDs

• CAS Number: 590-86-3
• EC Number: 209-691-5
• MDL Number: MFCD00007014
• Beilstein Number: 773692
• Merck Index: 145229
• PubChem SID: 24901257; 162092452; 24901258; 24848781; 24881750
• PubChem CID: 11552
• FEMA ID: 2692
• Council of Europe Number: 94c; 94
• Flavis Number: 5.006

CALCULATED PROPERTIES

• Acid pKa: 18.560112
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0501616
• LogD (pH = 7.4): 1.0501616
• Log P: 1.0501616
• Molar Refractivity: 25.4948 cm^3
• Polarizability: 10.010134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -51°C; -51°C; ca. -51 °C
• Boiling Point: 90 °C(lit.); 91 - 93 °C; 91°C; 91-93°C
• Flash Point: 0 °C (DIN 51755); -1°C(30°F); 23 °F; -5 °C
• Auto Ignition Point: 210 °C; 464 °F
• Density: 0.798 g/ml; 0.800; 0.803 g/mL at 25 °C(lit.); ca. .798 g/cm^3 at 20 °C
• Refractive Index: 1.3882; n20/D 1.388; n20/D 1.388(lit.)
• Vapor Pressure: 30 mmHg ( 20 °C); 61 hPa at 20 °C
• Vapor Density: 2.96 (vs air)
• Organoleptic: fruity; fruity; peach; sour

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen, Protect from light
• RTECS: ES3450000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1989; 2058; UN2058
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 3YE
• Risk Statements: 11-36; 11-36/37/38; R:11-36/37/38
• Safety Statements: 7-16-26-36; 9-16-23-26-33-37; S:9-16-25-26
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H225-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥97%; ≥98.0% (GC); 95+%; 97%; 98%
• Grade: Kosher; natural; NI; purum
• Impurities: ≤1% isovaleric acid
• Linear Formula: (CH3)2CHCH2CHO

DETAILS

MP Biomedicals - 05206161

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05212159

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155131

(3-Methylbutyraldehyde) May contain small quantities of 2-methylbutyraldehyde and/or trimer. 1 ml = approx. 0.80 g

Sigma Aldrich - 146455

Packaging
25, 100, 500 mL in glass bottle

Sigma Aldrich - W269212

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

Sigma Aldrich - W269204

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum