イソチオシアン酸イソブチル

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%

https://huagongshe.com/ja/chemical/68960

識別子と物理属性

CAS No.	591-82-2
分子式	C5H9NS
平均分子量	115.2 g/mol
単同位体質量	115.04557046 g/mol
SMILES	CC(C)CN=C=S
InChIKey	NSDDRJXKROCWRZ-UHFFFAOYSA-N
PubChem CID	68960
ChEMBL	CHEMBL3593941
EC No.	209-733-2
DTXSID	DTXSID10207846
現地名	イソチオシアン酸イソブチル

化学・物理的性質

XLogP	2.8
極性表面積	44.5
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
LogP（分配係数）	2.82
密度	0.935-0.945
溶解度	Very slightly soluble in waterfreely soluble in etherSoluble (in ethanol)Insoluble in water, soluble in alcohol and oils.水で加水分解します。
沸点	72-73 °C (30 mm Hg)160 °C
屈折率	1.491-1.4991.4980
Physical Description	Colourless to yellow liquidGreen pungent aroma
Kovats Retention Index	974921926931919
FEMA	4424 \| ISOBUTYL ISOTHIOCYANATE
引火点	24°C
外観・状態	clear liquid
色	Colorless to Light yellow to Light orange
比重	0.94
臭い	緑
JECFA Number	1886
BRN	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（分配係数）	2.35
CAS データベース	591-82-2(CAS DataBase Reference)

化学的特性

Colorless to yellow liquid; green, pungent aroma.

安全性と法規制

GHS 分類	DangerH226 (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 exposureRespiratory 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 Classes and Categories	Flam. 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%)STOT SE 3 (11.1%)
水環境危害等級（WGK）	WGK 3
RTECS 番号	NX8780100

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.