butanal

• ChemBase ID: 126297
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: O=CCCC
• Canonical SMILES: CCCC=O
• InChI: InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
• InChIKey: ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanal
• IUPAC Traditional name: butoxide
• Synonyms: Butyraldehyde; Butanal; Butyraldehyde; 正丁醛; 丁醛

Database IDs

• CAS Number: 123-72-8
• EC Number: 204-646-6
• MDL Number: MFCD00007023
• Beilstein Number: 506061
• Merck Index: 141591
• PubChem SID: 24866205; 162220636; 24900931; 24900930; 24852433; 24878310; 24852432
• PubChem CID: 261
• CHEBI ID: 15743
• Chemspider ID: 256
• FEMA ID: 2219
• KEGG ID: C01412
• Unique Ingredient Identifier: H21352682A
• Wikipedia Title: Butyraldehyde
• Council of Europe Number: 91
• Flavis Number: 5.003

CALCULATED PROPERTIES

• Acid pKa: 17.972134
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7631425
• LogD (pH = 7.4): 0.7631425
• Log P: 0.7631425
• Molar Refractivity: 20.9462 cm^3
• Polarizability: 8.168545 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 7.6 g/100 mL (20 °C) in water; Water
• Apperance: colorless flammable liquid
• Melting Point: -96 °C(lit.); -99°C; -99°C
• Boiling Point: 74.8 °C, 348.0 K, 166.7 °F; 75 °C(lit.); 75-76°C
• Flash Point: −7 °C; -11°C(12°F); 23 °F; -5 °C
• Auto Ignition Point: 230 °C; 390 °F
• Density: 0.8 g/mL; 0.8 g/mL at 25 °C(lit.); 0.80; 0.80 g/mL at 20 °C; 0.80 g/mL at 25 °C
• Refractive Index: 1.3800; n20/D 1.380; n20/D 1.380(lit.)
• Vapor Pressure: 90 mmHg ( 20 °C); 91.5 mmHg ( 20 °C)
• Vapor Density: 2.5 (vs air)
• Organoleptic: apple; chocolate; creamy; meaty; ethereal; fruity; pear; vegetable; fruity; meaty; ethereal

Safety Information

• Storage Warning: Air Sensitive
• RTECS: ES2275000
• European Hazard Symbols: Flammable (F)
• UN Number: 1129; UN1129
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; R11
• Safety Statements: 9-29-33; S2, S9, S29, S33
• TSCA Listed: 是
• EU Index: 605-006-00-2
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• NFPA704:
  

  3

  3

  0
• Explode Limits: 12.5 %; 2.5–12.5%
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1129 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥98%; ≥98.0% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5%; 98+%; 99%
• Grade: FG; Kosher; natural; NI; puriss.; purum
• Impurities: ≤1% butyric acid; ≤2% butyric acid
• Contains: ~0.1% 2,6-di-tert-butyl-4-methylphenol as stabilizer; ~1% H2O as stabilizer
• Purified By: redistillation
• Linear Formula: CH3CH2CH2CHO

DETAILS

Sigma Aldrich - 418102

Packaging
100, 800 mL in Sure/Seal™

Sigma Aldrich - W221910

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

Sigma Aldrich - W221902

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Apple, pear, carrot, white bread, beer, cooked rice.
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 10, 20 kg in comp drum

Sigma Aldrich - 538191

Packaging
1, 4 L in glass bottle
100 mL in glass bottle