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Substance Name: Ethyl isovalerate
RN: 108-64-5
UNII: 9ZZ5597636
InChIKey: PPXUHEORWJQRHJ-UHFFFAOYSA-N
Classification Code
- Skin / Eye Irritant
Molecular Formula
- C7-H14-O2
Molecular Weight
- 130.186
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Ethyl isovalerate
Synonyms
- 3-Methylbutyric acid ethyl ester
- 4-02-00-00898 (Beilstein Handbook Reference)
- AI3-21996
- BRN 1744677
- Butanoic acid, 3-methyl-, ethyl ester
- Butyric acid, 3-methyl-, ethyl ester
- CCRIS 1345
- EINECS 203-602-3
- Ethyl 3-methylbutanoate
- Ethyl 3-methylbutyrate
- Ethyl beta-methylbutyrate
- Ethyl isopentanoate
- Ethyl isovalerate
- Ethyl isovalerate (natural)
- Ethyl isovalerianate
- FEMA No. 2463
- Isovaleric acid, ethyl ester
- NSC 8869
- UNII-9ZZ5597636
Systematic Names
- Butanoic acid, 3-methyl-, ethyl ester
- Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)
- Ethyl isovalerate
- Isovaleric acid, ethyl ester
Superlist Name
- Ethyl isovalerate
Registry Numbers
CAS Registry Number
- 108-64-5
FDA UNII
- 9ZZ5597636
Other Registry Number
- 117442-70-3
System Generated Number
- 0000108645
Structure Descriptors
InChI
1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3InChIKey
PPXUHEORWJQRHJ-UHFFFAOYSA-NSmiles
C(C(OCC)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | oral | 7031mg/kg (7031mg/kg) | Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. | |
| rat | LD50 | intraperitoneal | 1200mg/kg (1200mg/kg) | Food and Cosmetics Toxicology. Vol. 16, Pg. 743, 1978. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -9.93E+01 | deg C | EXP | |
| Boiling Point | 135 | deg C | EXP | |
| log P (octanol-water) | 2.260 | (none) | EST | |
| Water Solubility | 2000 | mg/L | 20 | EXP |
| Vapor Pressure | 8.3 | mm Hg | 25 | EXP |
| Henry's Law Constant | 7.11E-04 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 4.74E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.