Furfuryl thioacetate (HCID 61660)

개요

Furfuryl thioacetate is a heteroarene.

이름 및 식별자

우선 이름: Furfuryl thioacetate
IUPAC: S-(furan-2-ylmethyl) ethanethioate
영어명: Furfuryl thioacetate
분자식: C7H8O2S
분자량: 156.2

이름 및 동의어

Furfuryl thioacetateS-Furfuryl thioacetate13678-68-7Furfurylthiol acetateEthanethioic acid, S-(2-furanylmethyl) esterS-Furfuryl ethanethioateFEMA No. 3162S-(2-Furanylmethyl) ethanethioateDTXSID5047661EINECS 237-173-9UNII-04ZX16701FS-(2-Furylmethyl) ethanethioate

이름 더 보기

2-Furfurylthiol AcetateFurfuryl tioacetateFufuryl thioacetateFurfural ThioacetateS-FURFURYL ACETOTHIOATE

Ethanethioic Acid S-(2-Furanylmethyl) Ester04ZX16701FFURFURYL THIOL ACETATEDTXCID3027661FEMA 3162FURFURYL THIOACETATE [FHFI]S-(2-Furanylmethyl)ethanethioate, 9CI1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one

데이터베이스 식별자

CAS: 13678-68-7
PubChem CID: 61660
DTXSID: DTXSID5047661
ChEMBL: CHEMBL3188298
ChEBI: CHEBI:173665
UNII: 04ZX16701F
EC Number: 237-173-9
Nikkaji: J100.837D

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 55.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 10
형식 전하: 0
복잡도: 125

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (Furfuryl thioacetate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.149-1.155 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 2건

Insoluble in water,soluble in organic solvents, fats

Miscible at room temperature (in ethanol)

Boiling Point · 2건

90.00 to 92.00 °C. @ 12.00 mm Hg

90-92 °C (12 mm Hg)

물리화학적 성질

끓는 점: 90 · 90-92 °C/12 mmHg (lit.)
밀도: 1.171 g/mL · 1.171 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.526(lit.)
FEMA: 3162 · 3162 | FURFURYL THIOACETATE
인화점: 199 °F · 199 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
Specific Gravity: 1.171 · 1.171
색상: 어두운 갈색
냄새: 0.1 % · 프로필렌 글리콜 중 0.10%. 유황을 태워 구운 열매가 많은 커피
냄새 유형: 유황의
생물학적 소스: synthetic
JECFA Number: 1074 · 1074
주요 응용: 향료 및 향
InChI: 1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChIKey: LQOUTUIIYXYBQW-UHFFFAOYSA-N
SMILES: CC(SCC1=CC=CO1)=O
LogP: 1.66 · 1.66
NIST: Ethanethioic acid, S-(2-furanylmethyl) ester(13678-68-7)
EPA: Ethanethioic acid, S-(2-furanylmethyl) ester (13678-68-7)

화학적 성질

Furfuryl thioacetate has a burnt, roasted odor.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 9.1% (137 of 1503) of reports.

Warning

H315 (89.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1503 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Ethanethioic acid, S-(2-furanylmethyl) ester

Regulation (EC) No 1831/2003 (amended)

Ethanethioic acid, S-(2-furanylmethyl) ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (89.2%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3334
HS 번호: 29321900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-24/25
위험 등급: 9
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationEthanethioic acid, S-(2-furanylmethyl) ester: ACTIVE

응용 분야 · 3건

출처Reported found as a constituent in coffee

용도Furfuryl thioacetate is a sulfur-substituted furan derivative used as flavouring agent. e. We will provide a detailed procedure for the preparation of the thiol from the thioacetate with spectral data upon request.

일반 설명Furfuryl thioacetate is a sulfur-containing flavor compound mainly found in coffee.