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| IUPAC Name - | butanal |
| InChI - | InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 |
| InChIKey - | ZTQSAGDEMFDKMZ-UHFFFAOYAZ |
| SMILES - | CCCC=O |
| CAS Number : | 123-72-8 |
| (EINECS) Number : | 204-646-6 |
| EU Annex : | 605-006-00-2 |
| Beilstein Number : | 0506061 |
| FEMA Number : | 2219 |
| COE Number : | 91 |
| Molar Refractivity : | 20.76 ± 0.3 cm3 (est) |
| Parachor : | 200.1 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.369 ± 0.02 (est) |
| Surface Tension : | 22.5 ± 3.0 dyne/cm (est) |
| Density : | 0.784 ± 0.06 g/cm3 (est) |
| Polarizability : | 8.23 ± 0.5 10-24cm3 (est) |
| XlogP : | 1.20 (est) |
| XlogP3 : | 0.90 (est) |
| Molecular Weight : | 72.1057200 (IUPAC) (PT) (112) |
| Formula : | C4 H8 O |
| Pherobase Floral: | view |
| NMR Predictor : | Predict |
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| Category : | flavoring agents and cosmetic fragrance agents |
EU / EUROPA / FDA / JECFA Information :
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| JECFA Food Flavoring : | Butyraldehyde.
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| Fl@vouring Number : | 05.003
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| FDA Mainterm : | BUTYRALDEHYDE. |
| FDA Regulation. : | FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants.
FDA PART 175 -- INDIRECT FOOD ADDITIVES: ADHESIVES AND COMPONENTS OF COATINGS Subpart B--Substances for Use Only as Components of Adhesives Sec. 175.105 Adhesives.
FDA PART 176 -- INDIRECT FOOD ADDITIVES: PAPER AND PAPERBOARD COMPONENTS Subpart B--Substances for Use Only as Components of Paper and Paperboard Sec. 176.170 Components of paper and paperboard in contact with aqueous and fatty foods.
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Suppliers :
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| Advanced Biotech : | butyraldehyde
95% min. natural |
| Berje : | N-Butyraldehyde
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| Cargill : | n-BUTYRALDEHYDE
natural, Kosher Odor: Fruity, Ethereal, Meat |
| Fleurchem : | butyraldehyde
natural |
| Frutarom : | N-BUTYRALDEHYDE
≥99.00%, NI, Kosher Odor: Aldehydic, Fruity, Malty, Pungent Suggested Uses: Chocolate, Cocoa, Dairy Products, Hard Fruits, Soft Fruits |
| Hofmen : | Butyraldehyde
99%, (naturals) |
| Inoue : | BUTANAL
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| Penta : | butyraldehyde
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| Penta : | butyraldehyde
natural |
| SAFC Global® : | Butyraldehyde
≥98%, Kosher Odor: apple; chocolate; creamy; meaty; ethereal; fruity; pear; vegetable |
| SAFC Global® : | Butyraldehyde
≥95%, natural, Kosher Odor: apple; chocolate; creamy; meaty; ethereal; fruity; pear; vegetable |
Organoleptics :
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| Odor Type : | chocolate |
| Odor Strength : | high , recommend smelling in a 1.00 % solution or less |
Odor Description: at 1.00 % in dipropylene glycol. | pungent cocoa musty green malty bready Luebke, William tgsc, (1987) |
Odor Description: at 1.00 %. | Pungent, diffusive, cocoa, choking, musty, green, malty Mosciano, Gerard P&F 24, No. 2, 49, (1999) |
Taste Description: at 10.00 ppm. | Cocoa, green, grainy, fermented Mosciano, Gerard P&F 24, No. 2, 49, (1999) |
Properties :
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| Appearence : | colorless clear liquid |
| Assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | Yes |
| Specific Gravity : | 0.79700 to 0.80200 @ 25.00 °C.
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| Pounds per Gallon - est. : | 6.632 to 6.673
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| Refractive Index : | 1.37900 @ 20.00 °C.
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| Melting Point : | -96.00 °C. @ 760.00 mm Hg
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| Boiling Point : | 74.00 to 75.00 °C. @ 760.00 mm Hg
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| Acid Value : | 5.00 max. KOH/g
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| Vapor Pressure : | 88.50000 mm/Hg @ 20.00 °C. |
| Vapor Density : | 2.5 ( Air = 1 ) |
| Flash Point : | 12.00 °F. TCC ( -11.11 °C. )
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| logP (o/w) : | 0.88 |
| Shelf Life : | 6.00 month(s) or longer if stored properly. |
| Storage : | refrigerate in tightly sealed containers. store under nitrogen. |
Safety :
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| Most important hazard(s) : | Xi - Irritant |
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R 11 - Highly flammable. R 38 - Irritating to skin. S 02 - Keep out of the reach of children. S 07/09 - Keep container tightly closed and in well-ventilated place. S 23 - Do not breath vapour. S 24/25 - Avoid contact with skin and eyes. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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| Oral Toxicity(LD50) : | |
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Oral-Rat 2490.00 mg/kg National Technical Information Service. Vol. OTS0516688
Intraperitoneal-Rat 800.00 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 731, 1979.
Intraperitoneal-Mouse 1140.00 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 731, 1979.
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit 3560.00 ul/kg Union Carbide Data Sheet. Vol. 7/20/1965
Subcutaneous-Rat 10000.00 mg/kg Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950.
Subcutaneous-Mouse 2700.00 mg/kg Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950.
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| Inhalation Toxicity(LC50) : | |
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Inhalation-Mouse 44610.00 mg/m3/2H
Inhalation-Mammal ? 38000.00 mg/m3 Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950.
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Safety in Use :
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| Category : | flavoring agents and cosmetic fragrance agents |
| Structure Class : | I |
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| Recommendation for butyraldehyde fragrance usage levels up to : |
| | not for fragrance use.
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| Recommendation for butyraldehyde flavor usage levels up to : |
| | 10.0000 ppm in the flavor.
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Safety References :
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| EPI System : | view |
| IUCLID : | view |
| NIOSH International Chemical Safety Cards : | search |
| NLM Hazardous Substances Data Bank : | search |
| Chemical Carcinogenesis Research Information System : | Search |
| AIDS Citations : | Search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| EPA GENetic TOXicology : | Search |
| Env. Mutagen Info. Center : | Search |
| National Toxicology Program : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 1129 |
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| WGK Germany : | 1 |
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| | butanal |
| BioActivity Analysis : | 17389673 |
| (EINECS) Number : | 204-646-6 |
| Chemidplus : | 000123728 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 123-72-8 |
| RTECS : | 123-72-8 |
References :
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| | butanal |
| NIST Chemistry WebBook : | 3413005147 |
| Pubchem : | 173310 |
| Flavornet : | 123-72-8 |
Cosmetics :
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| Cosmetic Uses : |
perfuming agents
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Other :
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| CosIng : | cosmetic data |
| FDA Everything Added to Food in the United States (EAFUS) | View |
| Export Tariff Code : | 2912.13.0000 |
| FDA Listing of Food Additive Status Part I (A through G | View |
| FDA Listing of Food Additive Status Part II (H through Z | View |
| RIFM : | listed |
| VCF-Online: | VCF Volatile Compounds in Food |