基本情報
- 標準SMILES
CC(C)=CCC/C(C)=C\C=O- InChIKey
WTEVQBCEXWBHNA-YFHOEESVSA-N- 分子式
- C10H16O
- 平均分子量
- 152.23 g/mol
- 単同位体質量
- 152.12011513
概要
Neral is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has a role as an apoptosis inducer and a plant metabolite. It is a monoterpenoid and an enal.
名称と識別子
- 優先名称
- Neral
- IUPAC
- (2Z)-3,7-dimethylocta-2,6-dienal
- 現地名
- (2Z)-3,7-ジメチル-2,6-オクタジエン-1-アール
- 英語名
- (Z)-3,7-dimethylocta-2,6-dienal
- 分子式
- C10H16O
- 分子量
- 152.23
名称と別名
NERALcis-Citral106-26-3Citral b(2Z)-3,7-dimethylocta-2,6-dienal(Z)-Citrallemonal2,6-Octadienal, 3,7-dimethyl-, (2Z)-8M466BQL1XCHEBI:29020DTXSID60881216RefChem:44035
名称をさらに表示
(2Z)-3,7-ジメチル-2,6-オクタジエン-1-アール(Z)-3,7-ジメチル-2,6-オクタジエナール(Z)-3,7-ジメチル-2,6-オクタジエン-1-アールcis-シトラール(2Z)-3,7-ジメチルオクタ-2,6-ジエナールシトラールb(Z)-3,7-ジメチル-2,6-オクテナール(2Z)-3,7-ジメチル-2,6-オクタジエナールネラールβ-シトラール(Z)-3,7-Dimethyl-2,6-octadienalCITRALPQEXTRA(Z)-3,7-Dimethyl-2,6-octenal(2Z)-3,7-Dimethyl-2,6-octadienalneral,3,7-dimethyl-(Z)-2,6-octadienalcis-Citral=cis-3,7-Dimethyl-octa-2,6-dien-1-alAi3-28518
DTXCID801022497203-379-2(Z)-3,7-Dimethylocta-2,6-dienalbeta-Citral(Z)-NeralNeroli aldehyde2,6-Octadienal, 3,7-dimethyl-, (Z)-.beta.-Citral
データベース識別子
- CAS
106-26-3- PubChem CID
- 643779
- DTXSID
DTXSID60881216- ChEMBL
CHEMBL6120612- ChEBI
CHEBI:29020- UNII
- 8M466BQL1X
- EC Number
- 203-379-2
- Nikkaji
- J3.242E
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
- 形式電荷
- 0
- 複雑度
- 171
実験および物理化学的性質
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
CosmeticsCosmetics ingredient -> Base; Flavor; Fragrance; Moisturizing/Humectant; Other (Specify)
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (Neral) -> IFRA transparency List
LogP3.170
Flavoring AgentsEU Flavoring substances
Boiling Point228.00 °C. @ 760.00 mm Hg
Physical Description
Liquid
Solid
物理化学的性質
- 沸点
- 2.6 · bp2.6 91-92°
- 比重(密度)
- 420 · d420 0.8860
- 蒸気圧
- 5.956 Pa · 5.956Pa at 20℃
- 屈折率
- 20 · nD20 1.4869
- FEMA
- 2303 · 2303 | CITRAL
- 臭い (Odor)
- 100 %で。スイートシトラルレモンピール · 100.00%で。スイートシトラルレモンピール
- においのタイプ
- 柑橘類
- 水溶解度
- 289 mg/L · 289mg/L(25℃)
- 化粧品成分の機能
- 香料香料
- LogP
- 2.76 at · 2.76 at 25℃
- EPAの化学物質情報
- 2 · 2,6-Octadienal, 3,7-dimethyl-, (2Z)- (106-26-3)
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 294 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315: Causes skin irritation [Warning Skin corrosion/irritation]
危険有害性情報
Regulatory Information
Chemical: 2,6-Octadienal, 3,7-dimethyl-, (Z)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,6-Octadienal, 3,7-dimethyl-, (2Z)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,6-Octadienal, 3,7-dimethyl-, (2Z)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 11-05-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/6329
2,6-Octadienal, 3,7-dimethyl-, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Citral and related compounds: Human health tier II assessment
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin irritation - category 2
毒性情報
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
安全データ
- tsca
- TSCA listed
- ridadr
- 1760
- hazard_class
- 8
- packing_group
- III
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
Citral
3,7-Dimethyl-2,6-octadienal; Geranial (trans-citral); Neral; Geranial; Lemarome (commercial name)
IFRA_STD_021.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household Products
Cosmetics product ingredient: Citral (3,7-Dimethyl-2,6-octadienal; (E)-3,7-dimethylocta-2,6-dienal; (Z)-3,7-dimethylocta-2,6-dienal; Geranial; Neral)
Information on 2 consumer products that contain Neral in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
2,6-Octadienal, 3,7-dimethyl-, (2Z)-: ACTIVE
Restriction Limits in the Finished Product (%)
0.11 [Products applied to the lips]
0.032 [Products applied to the axillae]
0.1 [Products applied to the face/body using fingertips]
0.6 [Products related to fine fragrances]
0.15 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.15 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
応用分野
使用In the synthesis of vitamin A, ionone and methylionone. As a flavor and in perfumery for its citrus effect.
上流・下流製品情報
上流原料
下流製品
サプライヤー21 社
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
北京亿思研科技开发中心010-56645598 13366904824 · [email protected]
四川省维克奇生物科技有限公司18108052721 17743264324 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
郑州汇聚化工有限公司0371-55900031 18137872243 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
北京福晨科技有限公司15652759959
補足説明
定義ChEBI: An enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon.
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