CAS 4404-45-9 Hexyl isothiocyanate (HCID 78120)

名称と識別子

優先名称: Hexyl isothiocyanate
IUPAC: 1-isothiocyanatohexane
現地名: 1-イソチオシアナトヘキサン
英語名: HEXYL ISOTHIOCYANATE
分子式: C7H13NS
分子量: 143.25

名称と別名

Hexyl isothiocyanate1-Isothiocyanatohexane1-Hexyl isothiocyanateHexane, 1-isothiocyanato-Isothiocyanic acid, hexyl esterCCRIS 7549UNII-2S7C3GA0Z52S7C3GA0Z51-Isothiocyanato-hexaneEINECS 224-549-2FEMA NO. 4422HEXYL ISOTHIOCYANATE, 1-

名称をさらに表示

1-イソチオシアナトヘキサンイソチオシアン酸ヘキシルヘキシルイソチオシアナートイソチオシアン酸N-ヘキシルHexyl isothiocyanate 95%n-Hexyl mustard oilOxidane isothiocyanateHexyl isothiocyate, 98%

DTXSID50196023HEXYL ISOTHIOCYANATE [FHFI]RefChem:146348DTXCID60118514WXYAXKKXIGHXDS-UHFFFAOYSA-N4404-45-9Hexylisothiocyanaten-Hexyl isothiocyanate

データベース識別子

CAS: 4404-45-9
PubChem CID: 78120
DTXSID: DTXSID50196023
ChEMBL: CHEMBL298717
UNII: 2S7C3GA0Z5
EC Number: 224-549-2
Nikkaji: J117.065A

物性

構造計算による物性

XLogP: 3.9
極性表面積: 44.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 9
形式電荷: 0
複雑度: 95.1

実験および物理化学的性質

Density0.931-0.941 (20 °C)

Solubility · 3 件

very slightly

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point · 2 件

218.00 to 219.00 °C. @ 760.00 mm Hg

72-73 °C (8 mm Hg)

Refractive Index1.490-1.494

Physical DescriptionColourless to yellow liquid; sharp green irritating aroma

物理化学的性質

融点: 83 °C · 83 °C
沸点: 136 · 136-138 °C/96 mmHg (lit.)
比重(密度): 0.929 g/mL · 0.929 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.491(lit.)
FEMA: 4422 · 4422 | HEXYL ISOTHIOCYANATE
闪点: 195 °F · 195 °F
貯蔵温度: RT, stored under nitrogen
臭い (Odor): シャープグリーン
においのタイプ: 緑
JECFA Number: 1895 · 1895
BRN: 1751837 · 1751837
InChI: InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey: WXYAXKKXIGHXDS-UHFFFAOYSA-N
SMILES: C(N=C=S)CCCCC
LogP: 3.6 · 3.60
CAS データベース: 4404 · 4404-45-9(CAS DataBase Reference)

化学的性質

化学的特性: Colorless to yellow liquid; sharp green, irritating aroma

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (89.1%)

安全データ

F: 10-21
wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 23/24/25-36/37/38-34-20/21/22
hazard_code: T
safety_code: 23-26-36/37/39-45
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

応用分野 · 3 件

天然物の起源Reported found in horseradish and radish

使用Hexyl isothiocyanate may be used as a starting reagent in the synthesis of hexyl isocyanate.

一般的な説明Hexyl isothiocyanate (n-hexyl isothiocyanate) is an isothiocyanate derivative. It has been identified as one of the components present in the oil extracted from the Cruciferae family. On heating the mixture of n-hexyl isothiocyanate and m-chlorophenyl isothiocyanate in the temperature range of 190-230°C, n-hexyl isocyanate is obtained.