Isobutyl isothiocyanate (HCID 68960)

이름 및 식별자

우선 이름: Isobutyl isothiocyanate
IUPAC: 1-isothiocyanato-2-methylpropane
영어명: ISOBUTYL ISOTHIOCYANATE
분자식: C5H9NS
분자량: 115.2

이름 및 동의어

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-

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 82

실험 및 물리화학적 성질

LogP2.82

Density0.935-0.945

Solubility · 2건

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

물리화학적 성질

끓는 점: 160 °C · 160 °C
밀도: 0.94 · 0.94
FEMA: 4424 · 4424 | ISOBUTYL ISOTHIOCYANATE
굴절률: 1.498 · 1.4980
인화점: 24 °C · 24°C
용해도: Insoluble in water, soluble in alcohol and oils.
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange
Specific Gravity: 0.94 · 0.94
냄새: 녹색
수용성: 물에 노출되면 가수분해됩니다.
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

화학적 성질

Colorless to yellow liquid; green, pungent aroma.

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

wgk: WGK 3
rtecs: NX8780100
ridadr: 1992
HS 번호: 29309090
risk_code: 10-23/24/25-41-34-22-20/21/22
hazard_code: F,C
safety_code: 16-26-36/37/39-39-60-45-23-20-9
포장분류: III
위험 등급: 3
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

응용 분야

용도Isobutyl 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.