Isobutyl isothiocyanate (HCID 68960)

名称と識別子

優先名称: Isobutyl isothiocyanate
IUPAC: 1-isothiocyanato-2-methylpropane
現地名: イソチオシアン酸イソブチル
英語名: ISOBUTYL ISOTHIOCYANATE
分子式: C5H9NS
分子量: 115.2

名称と別名

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-

名称をさらに表示

イソチオシアン酸イソブチルイソブチルカラシ油イソブチルマスタードオイル2-メチルプロピルイソチオシアナートイソブチルイソチオシアナート(2-メチルプロピル)イソチオシアナート1-イソチオシアナト-2-メチルプロパンイソチオシアン酸イソブチル, 97%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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.8
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: 2
重原子数: 7
形式電荷: 0
複雑度: 82

実験および物理化学的性質

LogP2.82

Density0.935-0.945

Solubility · 2 件

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

物理化学的性質

沸点: 160 °C · 160 °C
比重(密度): 0.94 · 0.94
FEMA: 4424 · 4424 | ISOBUTYL ISOTHIOCYANATE
屈折率: 1.498 · 1.4980
闪点: 24 °C · 24°C
溶解性: Insoluble in water, soluble in alcohol and oils.
外見: clear liquid
色: Colorless to Light yellow to Light orange
比重: 0.94 · 0.94
臭い (Odor): 緑
水溶解度: 水で加水分解します。
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 データベース: 591 · 591-82-2(CAS DataBase Reference)

化学的性質

化学的特性Colorless to yellow liquid; green, pungent aroma.

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

wgk: WGK 3
rtecs: NX8780100
ridadr: 1992
hs_code: 29309090
risk_code: 10-23/24/25-41-34-22-20/21/22
消防法: 危-4-2-III
hazard_code: F,C
safety_code: 16-26-36/37/39-39-60-45-23-20-9
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
ストレージクラス: 3 - Flammable liquids

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

用途有機合成原料。

使用Isobutyl 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.