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Substance Name: Isobutyl benzoate
RN: 120-50-3
UNII: KQ6XZ9WJII
InChIKey: KYZHGEFMXZOSJN-UHFFFAOYSA-N
Molecular Formula
- C11-H14-O2
Molecular Weight
- 178.23
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Isobutyl benzoate
Synonyms
- 2-Methylpropyl benzoate
- 4-09-00-00291 (Beilstein Handbook Reference)
- AI3-01267
- Benzoic acid, 2-methylpropyl ester
- Benzoic acid, isobutyl ester
- BRN 2045961
- EINECS 204-401-3
- FEMA No. 2185
- Isobutyl benzoate
- Isobutyl benzoate (natural)
- NSC 6580
- UNII-KQ6XZ9WJII
Systematic Names
- Benzoic acid, 2-methylpropyl ester
- Benzoic acid, isobutyl ester (6CI,7CI,8CI)
- Isobutyl benzoate
Superlist Name
- Isobutyl benzoate
Registry Numbers
CAS Registry Number
- 120-50-3
FDA UNII
- KQ6XZ9WJII
System Generated Number
- 0000120503
Structure Descriptors
InChI
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3InChIKey
KYZHGEFMXZOSJN-UHFFFAOYSA-NSmiles
CC(C)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 4800mg/kg (4800mg/kg) | Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994. | |
| rat | LD50 | oral | 5600mg/kg (5600mg/kg) | Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Boiling Point | 242 | deg C | EXP | |
| log P (octanol-water) | 3.230 | (none) | EST | |
| Atmospheric OH Rate Constant | 5.19E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.