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| IUPAC name : | 4-methylpentanoic acid |
| InChI : | InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChIKey : | FGKJLKRYENPLQH-UHFFFAOYAB |
| SMILES : | CC(C)CCC(=O)O |
| cas number : | 646-07-1 |
| (EINECS) number : | 211-464-0 |
| beilstein number : | 1741912 |
| fema number : | 3463 |
| coe number : | 10150 |
| jecfa number : | 264 |
| fl. number : | 08.057 |
| molar refractivity : | 31.36 ± 0.3 cm3 |
| parachor : | 290.0 ± 4.0 cm3 |
| index of refraction : | 1.425 ± 0.02 |
| surface tension : | 31.3 ± 3.0 dyne/cm |
| density : | 0.947 ± 0.06 g/cm3 |
| polarizability : | 12.43 ± 0.5 10-24cm3 |
| XlogP : | 1.80 |
| molecular weight : | 116.1582800 (IUPAC) |
| formula : | C6 H12 O2 |
| BioActivity Analysis : | 70514 |
| pherobase floral: | view |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.60.0000 |
| fda reg : | unspecified |
Suppliers :
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| Apple : | 4-Methyl pentanoic acid
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| Bedoukian Research : | 4-METHYL PENTANOIC ACID
≥98.0%, FCC, Kosher Odor: pungent, cheese-like Flavor: cheesy Used primarily in cheese flavors. |
| Endeavour : | 4-Methylpentanoic acid
98% |
| Inoue : | isoHEXANOIC ACID
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| Penta : | 4-methyl pentanoic acid
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| SAFC Global® : | 4-Methylvaleric acid
≥98%, FCC, Kosher, FG Odor: cheese |
organoleptics :
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| odor type : | cheesy |
| odor strength : | medium , recommend smelling in a 1.00 % solution or less |
odor description: at 1.00 % in propylene glycol. | pungent cheese |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.91900 to 0.92600 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.647 to 7.705
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| refractive index : | 1.41200 to 1.41700 @ 20.00 °C.
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| boiling point : | 199.00 to 201.00 °C. @ 760.00 mm Hg
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| boiling point : | 125.00 to 126.00 °C. @ 50.00 mm Hg
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| vapor pressure : | 0.44500 mm/Hg @ 25.00 °C. |
| flash point : | 207.00 °F. TCC ( 97.22 °C. )
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| logP (o/w) : | 1.98 |
safety :
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| most important hazard(s) : | C - Corrosive. |
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R 21 - Harmful in contact with skin. R 34 - Causes burns. R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 45 - In case of accident or if you feel unwell seek medical advice immediately.
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| Oral Toxicity(LD50) : | |
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Oral-Rat 2050.00 mg/kg
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit 1050.00 ul/kg
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| Inhalation Toxicity(LC50) : | |
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Not determined
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safety in use :
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| Category : | flavoring agents |
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| recommendation for 4-methyl valeric acid fragrance usage levels up to : |
| | not for fragrance use.
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| recommendation for 4-methyl valeric acid flavor usage levels up to : |
| | 10.0000 ppm in the flavor.
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safety references :
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| EPI System : | view |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| NLM Developmental and Reproductive Toxicity : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3265 |
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| WGK Germany : | 3 |
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| | 4-methylpentanoic acid |
| (EINECS) number : | 211-464-0 |
| RTECS : | NR2975000 for cas# 646-07-1 |
| chemidplus : | 000646071 |
| EPA Substance Registry Services : | 646-07-1 |
| dtp/nci : | 4126 |
references :
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| | 4-methylpentanoic acid |
| fl. number : | 08.057 |
| jecfa number : | 264 |
| NIST Chemistry WebBook : | 395798199 |
| pubchem : | 155916 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |