CAS 4312-99-6 1-Octen-3-one (HCID 61346)

部分構造検索類似構造を探す

基本情報

CAS: 4312-99-6
標準SMILES: C=CC(=O)CCCCC
InChIKey: KLTVSWGXIAYTHO-UHFFFAOYSA-N
分子式: C8H14O
平均分子量: 126.2 g/mol
単同位体質量: 126.10446507

概要

1-Octen-3-one is an olefinic compound. It is functionally related to an acrylic acid.

名称と識別子

優先名称: 1-Octen-3-one
IUPAC: oct-1-en-3-one
現地名: 1-オクテン-3-オン
英語名: 1-Octen-3-one
分子式: C8H14O
分子量: 126.2

名称と別名

1-OCTEN-3-ONEOct-1-en-3-one4312-99-6Vinyl amyl ketoneAmyl vinyl ketoneFEMA No. 3515DTXSID50471627LT7Z4Q9XRDTXCID3027162RefChem:76779224-327-5Pentyl vinyl ketone

名称をさらに表示

ペンチルビニルケトン7-オクテン-6-オンエテニルペンチルケトン1-オクテン-3-オンビニルペンチルケトンアミルビニルケトンオクテン-3-オン, 97%, STAB. WITH 0.1% BHAオクト-1-エン-3-オン-octen-3-one1-OCLen-3-one7-Octene-6-one1-Octen-3-one>

n-pentyl vinyl ketoneMFCD000365581-octene-3-oneOcten-3-one, 11-Octen-3-one, 96%FEMA 35151-Octen-3-one, analytical standardAKOS007930624

データベース識別子

CAS: 4312-99-6
PubChem CID: 61346
DTXSID: DTXSID5047162
ChEMBL: CHEMBL3186486
ChEBI: CHEBI:88900
UNII: 7LT7Z4Q9XR
EC Number: 224-327-5

物性

構造計算による物性

XLogP: 2.4
極性表面積: 17.1 Å²
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: 5
重原子数: 9
形式電荷: 0
複雑度: 94.7

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

FragrancesFragrance Ingredient (1-Octen-3-one) -> IFRA transparency List

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

Density0.813-0.819

Flavoring AgentsEU Flavoring substances

物理化学的性質

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1594 reports by companies from 7 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1-Octen-3-one

Regulation (EC) No 1831/2003 (amended)

1-Octen-3-one: 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 polymerize; A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (97.2%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29142990
risk_code: 22-36/37/38-52/53-36/38
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 26-36-61
hazard_class: 3
packing_group: III
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 5 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1-Octen-3-one: ACTIVE

応用分野 · 3 件

天然物の起源Reported found in cooked artichoke, cider, fish, matsutake, milk, peas, soya bean, mushrooms, potatoes, orange juice, tomato and passion fruit.

使用1-Octen-3-one is a volatile unsaturated ketone that has a strong mushroom-like odour. 1-Octen-3-one is also a flavour component of the Agaricus bisporus mushroom and is used in a variety of food products.

一般的な説明1-Octen-3-one is also known as "mushroom alcohol". It is a C8 aliphatic volatile compound, a component of essential oils of various plants including Origanum vulgare, L. lopez-palacii, Phyllanthus emblica and Scutellaria barbata. 1-Octen-3-one is a vital food additive with a characteristic mushroom odor. Various studies also demonstrate the antimicrobial activity of this natural product.