3-メルカプト-2-ペンタノン

3-Mercapto-2-pentanone

HCID 62237CAS 67633-97-0
部分構造検索類似構造を探す

基本情報

標準SMILES
CCC(S)C(C)=O
InChIKey
SZECUQRKLXRGSJ-UHFFFAOYSA-N
分子式
C5H10OS
平均分子量
118.2 g/mol
単同位体質量
118.04523594

概要

3-Mercapto-2-pentanone is a ketone.

名称と識別子

優先名称
3-Mercapto-2-pentanone
IUPAC
3-sulfanylpentan-2-one
現地名
3-メルカプト-2-ペンタノン
英語名
3-Mercapto-2-pentanone
分子式
C5H10OS
分子量
118.2

名称と別名

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
名称をさらに表示
3-メルカプトペンタン-2-オン3-メルカプト-2-ペンタノン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

データベース識別子

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

物性

構造計算による物性

XLogP
1.2
極性表面積
18.1 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
2
重原子数
7

実験および物理化学的性質

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 · 2 件

insoluble in water; miscible in alcohol

(in ethanol)

Boiling Point · 2 件

160.00 to 165.00 °C. @ 760.00 mm Hg

183 °C; 57 °C (15 mm Hg)

物理化学的性質

沸点
52 °C/11mmHg · 52°C/11mmHg(lit.)
比重(密度)
0 · 0,988 g/cm3
FEMA
3300 · 3300 | 3-MERCAPTO-2-PENTANONE
屈折率
1.466 · 1.4660
溶解性
DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka)
8.33 · 8.33±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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%)

安全データ

tsca
TSCA listed
ridadr
1224
hs_code
29309090
risk_code
10-36/37/38-41-22
消防法
危-4-2-III
hazard_code
Xn

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Pentanone, 3-mercapto-: ACTIVE
応用分野 · 1 件

説明3-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.

上流・下流製品情報

上流原料

サプライヤー50 社

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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