丁基异硫氰酸酯

Description

Butyl Isothiocyanate is identified by CAS 592-82-5, molecular formula C5H9NS and molecular weight 115.05 g/mol. UNII 4Y31800S6C; ChEBI 50534; InChIKey LIMQQADUEULBSO-UHFFFAOYSA-N. Boiling Point: 168.00 °C. @ 760.00 mm Hg; Boiling Point: 167 °C; Density: 0.952-0.958.

Identification

CAS Registry Number	592-82-5
PubChem CID	11613
Molecular formula	C5H9NS
Molecular weight	115.05 g/mol
IUPAC name	1-isothiocyanatobutane
InChIKey	LIMQQADUEULBSO-UHFFFAOYSA-N
UNII (FDA)	4Y31800S6C
ChEBI ID	CHEBI:50534
FEMA number	4082
JECFA number	1561

Computed Descriptors

Molecular Weight	115.20
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	115.04557046
Monoisotopic Mass	115.04557046
Topological Polar Surface Area	44.5
Heavy Atom Count	7
Formal Charge	0

Physical & Chemical Properties

Boiling Point	168.00 °C. @ 760.00 mm Hg
Boiling Point	167 °C
Density	0.952-0.958
LogP	2.92
Refractive Index	1.492-1.498

Physical description & handling notes

• Yellowish liquid; Strong irritating green aroma
• Insoluble in water
• Soluble (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green, Pungent, Sulfur No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H301 (65.6%), H302 (34.4%), H311 (64.4%), H312 (34.4%), H314 (98.8%), H317 (31.9%), H318 (30%), H330 (65%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Butane, 1-isothiocyanato-: ACTIVE

Synonyms

Butyl isothiocyanate; 592-82-5; 1-Isothiocyanatobutane; n-Butyl isothiocyanate; Butane, 1-isothiocyanato-; ISOTHIOCYANIC ACID, BUTYL ESTER; CHEBI:50534; 4Y31800S6C; NSC-194808; DTXSID7060467; FEMA NO. 4082; tBITC cpd; RefChem:122264; DTXCID6042575; 209-770-4; Butylisothiocyanate

Frequently Asked Questions

What are the CAS number and molecular formula of Butyl Isothiocyanate?

CAS 592-82-5; molecular formula C5H9NS; molecular weight 115.05 g/mol.

What other names is Butyl Isothiocyanate known by?

Butyl isothiocyanate, 592-82-5, 1-Isothiocyanatobutane, n-Butyl isothiocyanate, Butane, 1-isothiocyanato-, ISOTHIOCYANIC ACID, BUTYL ESTER.

What is the regulatory status of Butyl Isothiocyanate?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Butyl Isothiocyanate classified as hazardous?

Hazard statements reported: H301, H302, H311, H312, H314.

What are the key physical properties of Butyl Isothiocyanate?

Boiling Point: 168.00 °C. @ 760.00 mm Hg; Boiling Point: 167 °C; Density: 0.952-0.958; LogP: 2.92.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.