acetaldehyde

• ChemBase ID: 105715
• Molecular Formular: C2H4O
• Molecular Mass: 44.05256
• Monoisotopic Mass: 44.02621475
• SMILES: CC=O
• Canonical SMILES: CC=O
• InChI: InChI=1S/C2H4O/c1-2-3/h2H,1H3
• InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetaldehyde
• IUPAC Traditional name: acetaldehyde
• Synonyms: Acetic Aldehyde; Ethyl Aldehyde; Acetaldehyde; Ethanal; ACETALDEHYDE ACS REAGENT GRADE; ACETALDEHYDE; Acetaldehyde solution; 醋醛; 乙醛; 乙醛 溶液

Database IDs

• CAS Number: 75-07-0
• EC Number: 200-836-8; 231-791-2
• MDL Number: MFCD00006991
• Beilstein Number: 505984
• Merck Index: 1439
• PubChem SID: 24844967; 162093851; 24900783; 24865119; 24844966; 24900788; 24900782; 24873391; 24900785; 24900784; 24900787; 24900786; 24900790
• PubChem CID: 177
• CHEBI ID: 15343
• CHEMBL: 170365
• Chemspider ID: 172
• FEMA ID: 2003
• KEGG ID: C00084
• Unique Ingredient Identifier: GO1N1ZPR3B
• Wikipedia Title: Acetaldehyde
• Council of Europe Number: 89
• Flavis Number: 5.001

CALCULATED PROPERTIES

• Acid pKa: 16.734692
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.38196197
• LogD (pH = 7.4): -0.38196197
• Log P: -0.38196197
• Molar Refractivity: 11.7183 cm^3
• Polarizability: 4.4962726 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in all proportions in water
• Apperance: Colourless liquid; Pungent, fruity odor; Liquid; solution
• Melting Point: -123 °C; -123 °C; -123°C; -123.5°C; -125 °C(lit.); -128°C
• Boiling Point: 20.2°C; 20.4 °C at 1013 hPa; 20.4°C; 20.8°C; 21 °C(lit.); 61-82 °C; 65-82 °C
• Flash Point: <1.4 °F; <-17 °C; -1 °C; -15 °C; 234,15 K (-39 °C); -27°C(-17°F); -30 °C (closed cup and DIN 51755); 30.2 °F; -34.6 °F; -37 °C; -40 °C; -40 °F; 5 °F
• Auto Ignition Point: 130 °C (266 °F); 140 °C (284 °F); 185 °C (365 °F); 365 °F; 458,15 K (185 °C)
• Density: .784 g/cm^3 at 20 °C; 0.780; 0.784 g/ml; 0.784 g·cm^-3 (20 °C) 0.7904–0.7928 g·cm^-3 (10 °C); 0.785 g/mL at 25 °C(lit.); 0.8 g/mL at 20 °C; 0.843 g/mL at 25 °C; 0.882 g/mL at 25 °C; 0.956 g/mL at 25 °C
• Refractive Index: 1.3316; n20/D 1.332; n20/D 1.332(lit.); n20/D 1.38; n20/D 1.389; n20/D 1.39; n20/D 1.4540
• Vapor Pressure: 1006 hPa at 20 °C; 14.63 psi ( 20 °C); 25.89 psi ( 55 °C); 5.54 psi ( 20 °C)
• Vapor Density: 1.52 (air = 1); 1.52 (vs air)
• Viscosity: ~0.215 at 20 °C
• Std enthalpy of formation: -166 kJ·mol^-1
• Std molar entropy: 250 J·mol^-1·K^-1
• Organoleptic: ethereal; ethereal; coffee; wine-like; ethereal; wine-like; coffee

Safety Information

• Storage Condition: 2-8°C; 2-8°C, Store Under Nitrogen
• RTECS: AB1925000
• European Hazard Symbols: Carc3; Flammable (F); Highly flammable (F+); X; Harmful (Xn)
• UN Number: 1089; 1993; UN1089
• German water hazard class: 1; 3; nwg
• Hazard Class: 3
• Packing Group: 1; 2; I; I (Cargo Only)
• Australian Hazchem: 2YE
• Risk Statements: 11-22-36/37-40-41-43; 11-36/37-40; 12-19-36/38-40; 12-36/37-40; 12-36/37-40-67; R:12-36/37-40; R12 R36/37 R40
• Safety Statements: 16-26-36/37; 16-29-33-36/37; 16-33-36/37; S:16-33-36/37; S2 S16 S33 S36/37
• EU Classification: F1
• EU Hazard Identification Number: 3A
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  4

  2

  2
• Explode Limits: 60 %
• GHS Hazard statements: 224, 319, 335, 351; H224-H302-H317-H318-H319-H335-H351; H224-H319-H335-H336-H351; H224-H319-H335-H351; H224-H330-H302-H319-H335-H351; H225-H319-H335-H351
• GHS Precautionary statements: 210, 261, 281, 305+351+338; P210-P261-P280-P305 + P351 + P338; P210-P261-P281-P305 + P351 + P338; P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• RID/ADR: UN 1089 3/PG 1; UN 1993 3/PG 1; UN 1993 3/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (177.2410); FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99.5%; ≥90.0%; ≥99%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); 98%; 98.5%; 99%
• Concentration: 1000 μg/mL in H2O; 40 wt. % in benzyl benzoate; 40 wt. % in isopropanol; 5 M in THF; 50 wt. % (triacetin); 50 wt. % ethanol; 50 wt. % in ethanol
• Grade: ACS; ACS reagent; analytical standard; FG; Halal; Kosher; natural; puriss. p.a.; REAGENT; ReagentPlus®; SAJ first grade
• Packaging: ampule of 100 × 1.2 mL; ampule of 1000 mg
• Evaporation Residue: ≤0.002%; ≤0.005%
• Impurities: ≤0.008 meq/g Titr. acid; ≤0.02% water (Karl Fischer); ≤0.5% free acid (as CH3COOH)
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Quality: anhydrous
• Linear Formula: CH3CHO

DETAILS

MP Biomedicals - 02193828

Purity: 98%

MP Biomedicals - 05204617

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02193827

ACS Reagent Grade
Purity: >99.5%

Sigma Aldrich - 719099

Packaging
50 mL in glass bottle

Sigma Aldrich - W200328

Packaging
1 sample in glass bottle
22, 30 kg in comp drum
12 kg in comp drum
16.5 kg in ss drum

Sigma Aldrich - W200301

Packaging
1 sample in aluminum bottle
12, 16.5 kg in ss drum
1.9, 2 kg in aluminum bottle

Sigma Aldrich - W200360

Packaging
30, 350, 700 lb in Pure-Pac™ 1
771 kg in ss tank
View returnable container options.
Legal Information
Manufactured by Eastman Chemical Company. Distributed by SAFC.

Sigma Aldrich - 00071

Caution
forms easily paraldehyde
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - W200336

Caution
May form a small amount of trimer
Packaging
1 sample in aluminum bottle
12, 16.5 kg in ss drum
400 g in aluminum bottle
1.9 kg in aluminum bottle

Sigma Aldrich - 00070

Caution
forms easily paraldehyde

Sigma Aldrich - W200344

Packaging
1 sample in glass bottle
16.5 kg in ss drum
12 kg in comp drum
2 kg in glass bottle

Sigma Aldrich - W200387

Packaging
1 kg in aluminum bottle

Sigma Aldrich - 402788

Packaging
1 L in aluminum bottle
100 mL in aluminum bottle
5 mL in ampule

Sigma Aldrich - 110078

Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 60471

Packaging
bottled under inert gas