(E)-2-Octenal

HCID 5283324CAS 2363-89-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCC/C=C/C=O
InChIKey: LVBXEMGDVWVTGY-VOTSOKGWSA-N
分子式: C8H14O
平均分子量: 126.2 g/mol
単同位体質量: 126.10446507

概要

(E)-oct-2-enal is the (E)-isomer of oct-2-enal. It has a role as a volatile oil component and an antifungal agent.

名称と識別子

優先名称: (E)-2-Octenal
IUPAC: (E)-oct-2-enal

名称と別名

trans-2-Octenal(E)-2-Octenal(E)-Oct-2-enal2548-87-0(E)-2-Octen-1-altrans-2-Octen-1-al2-Octenal, (E)-2-Octenal, (2E)-2-OctenelFEMA No. 321555N91D7775CHEBI:61748

名称をさらに表示

DTXSID40858789RefChem:477297DTXCID30210938219-833-82-OCTENAL2363-89-52-Octen-1-altrans-oct-2-enal

データベース識別子

CAS: 2363-89-5、25447-69-2、2548-87-0
PubChem CID: 5283324
DTXSID: DTXSID40858789
ChEMBL: CHEMBL448058
ChEBI: CHEBI:61748
UNII: 55N91D7775
EC Number: 219-833-8
Nikkaji: J100.559F、J213.219B

物性

構造計算による物性

XLogP: 2.6
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: 84.6

実験および物理化学的性質

Chemical ClassesOther Classes -> Aldehydes

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

Fragrances · 2 件

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

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

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

Flavoring AgentsEU Flavoring substances

Vapor Pressure0.59 [mmHg]

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 69.5% (114 of 164) of all reports.

Warning

H315 (29.9%): 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 164 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.