Isobutyl isothiocyanate (HCID 68960)

Names & identifiers

Preferred name: Isobutyl isothiocyanate
IUPAC: 1-isothiocyanato-2-methylpropane
English name: ISOBUTYL ISOTHIOCYANATE
Molecular formula: C5H9NS
Molecular weight: 115.2

Names & synonyms

Isobutyl isothiocyanate1-Isothiocyanato-2-methylpropanei-Butyl isothiocyanate2-Methylpropyl isothiocyanateIsothiocyanic acid, isobutyl esterPropane, 1-isothiocyanato-2-methyl-UNII-A498ZC6Z4FEINECS 209-733-2A498ZC6Z4FBRN 17403714-04-00-00653 (Beilstein Handbook Reference)NSDDRJXKROCWRZ-UHFFFAOYSA-

Show more names

isobutyl mustard oili-butylisothiocyanateIsobutylIsothiocyanate>Isobutylisothiocyanate,97%Isobutyl isothiocyate, 98%2-methylpropylisothiocyanateIsothiocyanic acid isobutyl est

DTXSID10207846ISOBUTYL ISOTHIOCYANATE [FHFI]2-METHYL-1-PROPYL ISOTHIOCYANATERefChem:149088Isobutyl isothiocyanic acidDTXCID60130337Propane, 1-isothiocyanato-2-methyl-(9CI)InChI=1/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

Database identifiers

CAS: 591-82-2
PubChem CID: 68960
DTXSID: DTXSID10207846
ChEMBL: CHEMBL3593941
UNII: A498ZC6Z4F
EC Number: 209-733-2
Nikkaji: J6.759H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 82

Experimental & physicochemical properties

LogP2.82

Density0.935-0.945

Solubility · 2 items

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point72-73 °C (30 mm Hg)

Refractive Index1.491-1.499

Physical DescriptionColourless to yellow liquid; Green pungent aroma

Physicochemical properties

Boiling point: 160 °C · 160 °C
Density: 0.94 · 0.94
FEMA: 4424 · 4424 | ISOBUTYL ISOTHIOCYANATE
refractive index: 1.498 · 1.4980
Flash point: 24 °C · 24°C
solubility: Insoluble in water, soluble in alcohol and oils.
form: clear liquid
color: Colorless to Light yellow to Light orange
Specific Gravity: 0.94 · 0.94
Odor: Lacrymator. Sharp, pungent, green-vegetable odor.
Water Solubility: Hydrolyzes with water.
Sensitive: Moisture Sensitive
JECFA Number: 1886 · 1886
BRN: 1740371 · 1740371
InChI: 1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
InChIKey: NSDDRJXKROCWRZ-UHFFFAOYSA-N
SMILES: CC(C)CN=C=S
LogP: 2.35 · 2.35
CAS DataBase Reference: 591 · 591-82-2(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): ISOBUTYL ISOTHIOCYANATE
FDA UNII: 498 ZC6Z4F · A498ZC6Z4F
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 2 · GHS02,GHS05,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H301-H311-H314-H318-H332
Precautionary statements: 210 · P210-P301+P310a-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: F,C
Risk Statements: 10 · 10-23/24/25-41-34-22-20/21/22
Safety Statements: 16 · 16-26-36/37/39-39-60-45-23-20-9
RIDADR: 1992 · 1992
WGK Germany: 3 · WGK 3
RTECS: 8780100 · NX8780100
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (88.9%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (11.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (88.9%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (77.8%)；Acute Tox. 4 (66.7%)；Skin Corr. 1B (66.7%)；Skin Irrit. 2 (33.3%)；Eye Dam. 1 (11.1%)；Eye Irrit. 2 (33.3%)；Acute Tox. 4 (66.7%)；STOT SE 3 (11.1%)

Safety data

wgk: WGK 3
rtecs: NX8780100
ridadr: 1992
hs_code: 29309090
risk_code: 10-23/24/25-41-34-22-20/21/22
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_code: F,C
safety_code: 16-26-36/37/39-39-60-45-23-20-9
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H301-H311-H314-H318-H332
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
Precautionary statements: P210-P301+P310a-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Applications

UsesIsobutyl isothiocyanate has been suggested for use in flavor compositions for soups, dressings, sauces, spice blends, pickles, etc. It is isothiocyanate compound used for proteomics research.