3-デカノン

3-Decanone

HCID 13576CAS 928-80-3
部分構造検索類似構造を探す

基本情報

標準SMILES
CCCCCCCC(=O)CC
InChIKey
XJLDYKIEURAVBW-UHFFFAOYSA-N
分子式
C10H20O
平均分子量
156.26 g/mol
単同位体質量
156.15141526

概要

3-decanone is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a metabolite and a food additive. It derives from a hydride of a decane.

名称と識別子

優先名称
3-Decanone
IUPAC
decan-3-one
現地名
3-デカノン
英語名
3-Decanone
分子式
C10H20O
分子量
156.27

名称と別名

3-DECANONEdecan-3-oneEthyl heptyl ketoneUNII-CBT4991PRJCBT4991PRJEINECS 213-183-93-DECANONE [FHFI]DTXSID2061303FEMA NO. 3966CHEBI:87309RefChem:93622DTXCID2048820
名称をさらに表示
3-デカノンエチルヘプチルケトンデカン-3-オンFEMA 39663-Decanone>3-Decanone,99%3-DECANONE 97+%
XJLDYKIEURAVBW-UHFFFAOYSA-N928-80-3Ethyl n-heptyl ketoneMFCD000095543-Decanone, 98%3-Decanone, >=97%SCHEMBL105548SCHEMBL4740311

データベース識別子

CAS
928-80-3
PubChem CID
13576
DTXSID
DTXSID2061303
ChEMBL
CHEMBL4642900
ChEBI
CHEBI:87309
UNII
CBT4991PRJ
EC Number
213-183-9
Nikkaji
J80.015E

物性

構造計算による物性

XLogP
3.6
極性表面積
17.1 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
7
重原子数
11

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.820-0.830
Flavoring AgentsEU Flavoring substances

物理化学的性質

融点
4 · −4-−3 °C(lit.)
沸点
204 · 204-205 °C(lit.)
比重(密度)
0.825 g/mL · 0.825 g/mL at 25 °C(lit.)
FEMA
3966 · 3966 | 3-DECANONE
屈折率
20 · n20/D 1.4240(lit.)
闪点
143 °F · 143 °F

化学的性質

化学的特性3-Decanone has a citrus-orange, floral and slightly fatty odor.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.

Not Classified

Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 3-Decanone

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

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

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 1224 3/PG 3
hs_code
2914790090
消防法
危-4-2-III
hazard_code
Xi

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information3-Decanone: ACTIVE

応用分野

天然物の起源Reportedly present in bananas, mushrooms, lemon peel oil, mentha oil, butter (heated) and shrimp (cooked).

調製方法

製造方法Prepared by a patented process by the oxidation of alkanes with oxygen using a catalyst under mild conditions. Also prepared by palladium(II)-catalyzed Wacker oxidation of 1-decene in the presence of acid (HClO4).

上流・下流製品情報

サプライヤー36 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

補足説明

定義ChEBI: A ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group.

関連反応

2 件
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