3-Mercapto-2-pentanone

HCID 62237CAS 67633-97-0
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCC(S)C(C)=O
InChIKey
SZECUQRKLXRGSJ-UHFFFAOYSA-N
분자식
C5H10OS
평균 분자량
118.2 g/mol
단동위원소 질량
118.04523594

개요

3-Mercapto-2-pentanone is a ketone.

이름 및 식별자

우선 이름
3-Mercapto-2-pentanone
IUPAC
3-sulfanylpentan-2-one
영어명
3-Mercapto-2-pentanone
분자식
C5H10OS
분자량
118.2

이름 및 동의어

3-Mercapto-2-pentanone3-sulfanylpentan-2-one2-Pentanone, 3-mercapto-3-Mercaptopentan-2-oneFEMA No. 3300UNII-QI84S5GN0KEINECS 266-799-5QI84S5GN0KDTXSID10474453-MERCAPTO-2-PENTANONE [FHFI]RefChem:94536DTXCID9027445
이름 더 보기
FEMA 3300MERCAPTOPENTANONE3-Mercaptopentane-2-oneUNII:QI84S5GN0K3-mercapto-2-pentanon3-Sulfanyl-2-pentanone
(+-)-3-MERCAPTO-2-PENTANONESZECUQRKLXRGSJ-UHFFFAOYSA-N67633-97-0MFCD020932903-mercapto-2-penanone(3R)-3-mercapto-2-pentanone3-sulanylpentan-2-oneSCHEMBL758856

데이터베이스 식별자

CAS
67633-97-0
PubChem CID
62237
DTXSID
DTXSID1047445
ChEBI
CHEBI:173443
UNII
QI84S5GN0K
EC Number
266-799-5
Nikkaji
J333.236E

물성

구조 계산 물성

XLogP
1.2
극성 표면적
18.1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
7

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (3-Mercapto-2-pentanone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.988-0.998
Flavoring AgentsEU Flavoring substances
Solubility · 2건

insoluble in water; miscible in alcohol

(in ethanol)

Boiling Point · 2건

160.00 to 165.00 °C. @ 760.00 mm Hg

183 °C; 57 °C (15 mm Hg)

물리화학적 성질

끓는 점
52 °C/11mmHg · 52°C/11mmHg(lit.)
밀도
0 · 0,988 g/cm3
FEMA
3300 · 3300 | 3-MERCAPTO-2-PENTANONE
굴절률
1.466 · 1.4660
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
8.33 · 8.33±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (94.9%): 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 1445 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: 2-Pentanone, 3-mercapto-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

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

Other Safety InformationIMAP assessments - 2-Pentanone, 3-mercapto-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (94.9%)

안전 데이터

tsca
TSCA listed
ridadr
1224
HS 번호
29309090
risk_code
10-36/37/38-41-22
hazard_code
Xn
safety_code
16-26-36/37/39-39-60-37-33-7

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Pentanone, 3-mercapto-: ACTIVE
응용 분야 · 1건

개요3-Mercapto-2-pentanone belongs to the class of organic compounds known as ketones, which are colourless to yellow liquids and insoluble in water. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones with one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 3-Mercapto-2-pentanone is a horseradish, meat, and metallic-tasting compound.

상·하류 제품 정보

상류 원료

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

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