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Substance Name: Isoamyl butyrate
RN: 106-27-4
UNII: 505AFM77VU
InChIKey: PQLMXFQTAMDXIZ-UHFFFAOYSA-N
Classification Code
- Skin / Eye Irritant
Molecular Formula
- C9-H18-O2
Molecular Weight
- 158.239
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Isoamyl butyrate
Synonyms
- 3-Methylbutyl butanoate
- 3-Methylbutyl butyrate
- 4-02-00-00791 (Beilstein Handbook Reference)
- AI3-06126
- BRN 1702557
- Butanoic acid, 3-methylbutyl ester
- Butyric acid, isopentyl ester
- CCRIS 6556
- EINECS 203-380-8
- FEMA No. 2060
- Isoamyl butanoate
- Isoamyl butyrate
- Isoamyl butyrate (natural)
- Isoamyl-n-butyrate
- Isopentyl alcohol, butyrate
- Isopentyl butanoate
- Isopentyl butyrate
- NSC 6548
- UNII-505AFM77VU
Systematic Names
- 3-Methylbutyl butyrate
- Butanoic acid, 3-methylbutyl ester
- Butyric acid, isopentyl ester
- Isoamyl butyrate
Superlist Name
- Isoamyl butyrate
Registry Numbers
CAS Registry Number
- 106-27-4
FDA UNII
- 505AFM77VU
System Generated Number
- 0000106274
Structure Descriptors
InChI
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3InChIKey
PQLMXFQTAMDXIZ-UHFFFAOYSA-NSmiles
CCCC(=O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 823, 1979. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 823, 1979. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -7.32E+01 | deg C | EXP | |
| Boiling Point | 179 | deg C | EXP | |
| log P (octanol-water) | 3.250 | (none) | EST | |
| Water Solubility | 118 | mg/L | 25 | EST |
| Vapor Pressure | 0.95 | mm Hg | 20 | EXP |
| Henry's Law Constant | 9.60E-04 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 7.64E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.