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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 |
| jecfa number : | 86 |
| fl. number : | 05.003 |
| molar refractivity : | 20.76 ± 0.3 cm3 |
| parachor : | 200.1 ± 4.0 cm3 |
| index of refraction : | 1.369 ± 0.02 |
| surface tension : | 22.5 ± 3.0 dyne/cm |
| density : | 0.784 ± 0.06 g/cm3 |
| polarizability : | 8.23 ± 0.5 10-24cm3 |
| XlogP : | 1.20 |
| XlogP3 : | 0.90 |
| molecular weight : | 72.1057200 (IUPAC) |
| formula : | C4 H8 O |
| BioActivity Analysis : | 17389673 |
| pherobase : | view |
| NMR Predictor : | Predict |
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| export tariff code : | 2912.13.0000 |
| fda reg : | 172.515 175.105 176.170 |
Suppliers :
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| Advanced Biotech : | butyraldehyde
95% min. natural |
| Berje : | N-Butyraldehyde
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| Cargill - Alfrebro : | n-BUTYRALDEHYDE
natural, Kosher |
| 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
|
| Penta : | butyraldehyde
|
| Penta : | butyraldehyde
natural |
| Sigma-Aldrich-SAFC : | Butyraldehyde
≥98%, Kosher Odor: apple; chocolate; creamy; meaty; ethereal; fruity; pear; vegetable |
| Sigma-Aldrich-SAFC : | 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 description¹ : at 1.00 % in dipropylene glycol. | pungent cocoa musty green malty bready |
odor description³ : at 1.00 %. | Pungent, diffusive, cocoa, choking, musty, green, malty |
taste description³ : at 10.00 ppm. | Cocoa, green, grainy, fermented |
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 - calc. : | 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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| 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 |
| (EINECS) number : | 204-646-6 |
| RTECS : | 123-72-8 |
| chemidplus : | 000123728 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 123-72-8 |
references :
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| | butanal |
| fl. number : | 05.003 |
| jecfa number : | 86 |
| 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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| reference : | Luebke, William tgsc, (1987)¹ |
| reference : | Mosciano, Gerard P&F 24, No. 2, 49, (1999)³ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| RIFM : | listed |
| FDA Everything Added to Food in the United States (EAFUS) | View |
| FDA Listing of Food Additive Status Part I (A through G | View |
| FDA Listing of Food Additive Status Part II (H through Z | View |