3,7-Dimethylocta-2,6-Dienal

HCID 8843CAS 5392-40-5

基本情報

標準SMILES
CC(C)=CCCC(C)=CC=O
InChIKey
WTEVQBCEXWBHNA-UHFFFAOYSA-N
分子式
C10H16O
平均分子量
152.23 g/mol
単同位体質量
152.12011513

概要

Citral is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has a role as an insecticide, a metabolite, a flavouring agent, a fragrance and an EC 1.2.3.1 (aldehyde oxidase) inhibitor. It contains a geranial and a neral.

名称と識別子

優先名称
3,7-Dimethylocta-2,6-Dienal
IUPAC
3,7-dimethylocta-2,6-dienal

名称と別名

RefChem:10661553,7-Dimethylocta-2,6-DienalLemarome nlime octadienalNSC 6170cis,trans-CitralSCHEMBL23074SCHEMBL954112orb1304483orb30257643,7-dimethyl-2,6-octandienalCHEMBL2297541
名称をさらに表示
3,7-dimethyl-octa-2,6-dienalCitral (cis- and trans- mixture)3,7-dimethyl-2,6-octadien-1-al3,7-dimethyl-2,6-octadiene-1-alAKOS024306977Citral 1000 microg/mL in AcetonitrileDB-052426D0762

データベース識別子

CAS
5392-40-5
PubChem CID
8843
DTXSID
DTXSID6024836
ChEMBL
CHEMBL2297541
ChEBI
CHEBI:23316

物性

構造計算による物性

XLogP
3
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
4
重原子数
11

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point
Endocrine DisruptorsPotential endocrine disrupting compound

関連反応

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