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Substance Name: Isobutyl isothiocyanate
RN: 591-82-2
UNII: A498ZC6Z4F
InChIKey: NSDDRJXKROCWRZ-UHFFFAOYSA-N
Classification Code
- Mutation Data
Molecular Formula
- C5-H9-N-S
Molecular Weight
- 115.199
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Names and Synonyms
Name of Substance
- Isobutyl isothiocyanate
Synonyms
- 1-Isothiocyanato-2-methylpropane
- 2-Methylpropyl isothiocyanate
- 4-04-00-00653 (Beilstein Handbook Reference)
- BRN 1740371
- EINECS 209-733-2
- i-Butyl isothiocyanate
- UNII-A498ZC6Z4F
Systematic Names
- 2-Methylpropyl isothiocyanate
- Isothiocyanic acid, isobutyl ester
- Propane, 1-isothiocyanato-2-methyl- (9CI)
Registry Numbers
CAS Registry Number
- 591-82-2
FDA UNII
- A498ZC6Z4F
System Generated Number
- 0000591822
Structure Descriptors
InChI
1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3InChIKey
NSDDRJXKROCWRZ-UHFFFAOYSA-NSmiles
S=C=NCC(C)Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Boiling Point | 160 | deg C | EXP | |
| log P (octanol-water) | 2.82 | (none) | EXP | |
| Water Solubility | 408 | mg/L | 25 | EST |
| Vapor Pressure | 4.730 | mm Hg | 25 | EST |
| Henry's Law Constant | 7.27E-03 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 3.87E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.