2,3-Butanedithiol (HCID 548353)

개요

2,3-Butanedithiol is an alkanethiol.

이름 및 식별자

우선 이름: 2,3-Butanedithiol
IUPAC: butane-2,3-dithiol
영어명: 2,3-Butanedithiol
분자식: C4H10S2
분자량: 122.25

이름 및 동의어

2,3-Butanedithiol2,3-Dimercaptobutanebutane-2,3-dithiolFEMA No. 3477DTXSID5047089UNII-69G298U39KEINECS 224-870-869G298U39KDTXCID3027089TWWSEEHCVDRRRI-UHFFFAOYSA-2,3-BUTANEDITHIOL [FHFI]2,3-BUTANEDITHIOL [USP-RS]

이름 더 보기

ButanedithiolUNII:69G298U39K2,3-Butandithiol2,3-ButanedithioButan-2,3-dithiol2,3-Butanebisthiol

2,3-BUTANEDITHIOL (USP-RS)RefChem:81511(+-)-2,3-BUTANEDITHIOL2,3-BUTANEDITHIOL, (+-)-InChI=1/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3TWWSEEHCVDRRRI-UHFFFAOYSA-N4532-64-3FEMA 3477

데이터베이스 식별자

CAS: 4532-64-3
PubChem CID: 548353
DTXSID: DTXSID5047089
ChEMBL: CHEMBL3187041
ChEBI: CHEBI:179053
UNII: 69G298U39K
EC Number: 224-870-8
Nikkaji: J236.279A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 6
형식 전하: 0
복잡도: 30.5

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.997 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 2건

insoluble in water; miscble in fat

(in ethanol)

Boiling Point · 2건

86.00 to 87.00 °C. @ 50.00 mm Hg

69-70 °C (28 mm Hg)

물리화학적 성질

녹는점: -53.9 °C · -53.9°C (estimate)
끓는 점: 86 · 86-87 °C/50 mmHg (lit.)
밀도: 0.995 g/mL · 0.995 g/mL at 25 °C (lit.)
증기 밀도: 1 · >1 (vs air)
FEMA: 3477 · 3477 | 2,3-BUTANEDITHIOL
굴절률: 20 · n20/D 1.5194(lit.)
인화점: 126 °F · 126 °F
산도 계수 (pKa): 9.93 · 9.93±0.10(Predicted)
물리적 상태: 액체 (추정)
Specific Gravity: 0.995 · 0.995
색상: Colorless to Light yellow to Light orange
냄새: 0.1 % · 프로필렌 글리콜 중 0.10%. 살이 많은
냄새 유형: 유황의
생물학적 소스: synthetic
JECFA Number: 539 · 539
주요 응용: 향료 및 향
InChI: 1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey: TWWSEEHCVDRRRI-UHFFFAOYSA-N
SMILES: CC(S)C(C)S
LogP: 2.004 · 2.004 (est)
EPA: 2 · 2,3-Butanedithiol (4532-64-3)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1416 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 2,3-Butanedithiol

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2,3-Butanedithiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3336 3/PG 3
HS 번호: 29309090
risk_code: 10-22-36/37/38
hazard_code: Xn
safety_code: 16-26
포장분류: III
위험 등급: 3.2
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 3건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2,3-Butanedithiol: ACTIVE

응용 분야 · 1건

개요2,3-Butanedithiol is an organic compound that falls into the category of alkylthiols, which are characterized by a thiol functional group attached to an alkyl chain. This colorless liquid has a distinctive broth-like aroma. Known for its beefy and meaty flavor, 2,3-Butanedithiol is commonly utilized as a synthetic flavoring agent in the food industry.