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Substance Name: Butyl isothiocyanate
RN: 592-82-5
UNII: 4Y31800S6C
InChIKey: LIMQQADUEULBSO-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
- Butyl isothiocyanate
Synonyms
- 1-Isothiocyanatobutane
- AI3-18424
- Butyl isothiocyanate
- Butyl mustard oil
- EINECS 209-770-4
- n-Butyl isothiocyanate
- NSC 194808
- UNII-4Y31800S6C
Systematic Names
- Butane, 1-isothiocyanato-
- Butyl isothiocyanate
- Isothiocyanic acid, butyl ester
Registry Numbers
CAS Registry Number
- 592-82-5
FDA UNII
- 4Y31800S6C
System Generated Number
- 0000592825
Structure Descriptors
InChI
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3InChIKey
LIMQQADUEULBSO-UHFFFAOYSA-NSmiles
CCCCN=C=SPhysical Properties
Physical Property | Value | Units | Temp (deg C) | Source |
---|---|---|---|---|
Boiling Point | 168 | deg C | EXP | |
log P (octanol-water) | 2.92 | (none) | EXP | |
Water Solubility | 335 | mg/L | 25 | EST |
Vapor Pressure | 2.550 | mm Hg | 25 | EST |
Henry's Law Constant | 7.27E-03 | atm-m3/mole | 25 | EST |
Atmospheric OH Rate Constant | 3.88E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.