trans-2-ノネナール

2-Nonenal

HCID 5283335

基本情報

CAS: 18829-56-6
標準SMILES: CCCCCC/C=C/C=O
InChIKey: BSAIUMLZVGUGKX-BQYQJAHWSA-N
分子式: C9H16O
平均分子量: 140.22 g/mol
単同位体質量: 140.12011513

概要

(E)-non-2-enal is a monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a medium-chain fatty aldehyde, an enal and a monounsaturated fatty aldehyde.

名称と識別子

優先名称: 2-Nonenal
IUPAC: (E)-non-2-enal
現地名: trans-2-ノネナール
英語名: TRANS-2-NONENAL
分子式: C9H16O
分子量: 140.22

名称と別名

2-NONENAL2463-53-83-Hexylacroleinbeta-Hexylacrolein3-Hexyl-2-propenalHeptylideneacetaldehydealpha-Nonenyl aldehyde2-Nonen-1-al3-hexyl-acrolein2(E)-nonenal93C6BZW2TVDTXSID3047219

名称をさらに表示

trans-2-ノネナールtrans-2-ノネナール (trans-2-ノネナールジエチルアセタール含む) (約0.57mol/Lエタノール溶液)(E)-2-ノネナール(2E)-2-ノネナールtrans-2-ノネナール, 97%FCC(2E)-2-NonenalTRANS-2-NONEN-1-ALNON-2-ENALFEMA 3213trans-2-Nonenal 97%2E-9CHOT2 NONENAL

RefChem:910150DTXCID1027219(2Z)-non-2-enaltrans-2-Nonenal18829-56-6(E)-Non-2-enal(E)-2-Nonenal2-Nonenal, (2E)-

データベース識別子

CAS: 18829-56-6、2463-53-8
PubChem CID: 5283335
DTXSID: DTXSID0047086
ChEMBL

物性

構造計算による物性

XLogP: 3.1
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: 6
重原子数: 10
形式電荷: 0
複雑度: 94.9

実験および物理化学的性質

Chemical ClassesOther Classes -> Aldehydes

LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]

SpringerMaterials PropertiesBoiling point

Fragrances · 2 件

Fragrance Ingredient (2-Nonenal) -> IFRA transparency List

Fragrance Ingredient (trans-2-Nonenal) -> IFRA transparency List

LogP3.11

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

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1550 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory Information · 6 件

Chemical: 2-Nonenal

Chemical: 2-Nonenal, (E)-

Regulation (EC) No 1831/2003 (amended)

2-Nonenal, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

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

Other Safety Information · 2 件

IMAP assessments - 2-Nonenal, (E)-: Environment tier I assessment

IMAP assessments - 2-Nonenal: Environment tier I assessment

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See trans-2-Hexenal and 2-Dodecenal.

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (> 99.9%)

Skin Irrit. 2 (100%)

毒性情報

TreatmentKidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored.

Health Effects

化学と産業

薬理情報

Metabolism/MetabolitesUremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces.

用途と製造

Uses · 2 件

Present in beer, coffee, cucumbers, watermelon, palm oil, potatoes, etc.; Used as a flavoring agent; [Merck Index]

Naturally produced by the body (endogenous).

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 Information · 2 件

2-Nonenal: ACTIVE

2-Nonenal, (2E)-: ACTIVE

応用分野 · 2 件

使用trans-2-Nonenal is an unsaturated aldehyde that is a product of fatty acid peroxidation (and also has a grassy, cucumber smell). trans-2-Nonenal is naturally found in mushrooms, coffee and is also a constituent of carrot root. It also exhibits insecticidal effects.

一般的な説明trans-2-Nonenal (T2N) is a volatile unsaturated aldehyde with an unpleasant greasy odor, present in low concentrations in barley, malt, and certain vegetables. It is utilized as an insect repellent, insecticide, and flavor compound. T2N is one of the basic components contributing to the off-flavor and odor in stored beer.

上流・下流製品情報

上流原料

2-ノニン-1-アールジエチルアセタール

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 18829-56-6
標準SMILES: CCCCCC/C=C/C=O
InChIKey: BSAIUMLZVGUGKX-BQYQJAHWSA-N
分子式: C9H16O
平均分子量: 140.22 g/mol
単同位体質量: 140.12011513

概要