基本情報
- CAS
105-85-1- 標準SMILES
CC(C)=CCCC(C)CCOC=O- InChIKey
DZNVIZQPWLDQHI-UHFFFAOYSA-N- 分子式
- C11H20O2
- 平均分子量
- 184.27 g/mol
- 単同位体質量
- 184.14632988
概要
Citronellyl formate is a carboxylic ester.
名称と識別子
- 優先名称
- Citronellyl formate
- IUPAC
- 3,7-dimethyloct-6-enyl formate
- 現地名
- ぎ酸3,7-ジメチル-6-オクテニル
- 英語名
- CITRONELLYL FORMATE
- 分子式
- C11H20O2
- 分子量
- 184.28
名称と別名
Citronellyl formate105-85-16-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE3,7-dimethyloct-6-enyl formateFEMA No. 2314(1)-3,7-Dimethyloct-6-enyl formateDTXSID10447727B1MY2BRDK6-Octen-1-ol, 3,7-dimethyl-, 1-formateNSC-46117DTXCID9024772RefChem:577485
名称をさらに表示
シトロネロールホルマートぎ酸3,7-ジメチル-6-オクテン-1-イルシトロネリルホルマートぎ酸シトロネリルぎ酸3,7-ジメチル-6-オクテニル3,7-ジメチル-6-オクテン-1-オールホルマートシトロネリルフォ-メ-ト8-(ホルミルオキシ)-2,6-ジメチル-2-オクテンFEMA 2314NSC 46117Vanillyl formateCitronellylformiatcitronellolformateCitronelyl formateCITROBELLYLFORMATECITRONELLYL FORMATE FCCformicacid,citronellylester
203-338-9300-075-23,7-dimethyloct-6-en-1-yl formateCitronellol formateFormic acid, citronellyl ester3,7-Dimethyl-6-octen-1-yl formateCitronellyl methanoate2,6-Dimethyl-2-octen-8-yl formate
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 7
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 157
実験および物理化学的性質
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
FragrancesFragrance Ingredient (Citronellyl formate) -> IFRA transparency List
LogP3.800
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.890-0.903
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils; slightly soluble in propylene glycol; insoluble in glycerin, water
1 ml in 3 ml 80% alcohol remains in soln to 10 ml (in ethanol)
Boiling Point
235.00 °C. @ 760.00 mm Hg
235 °C
Refractive Index1.443-1.452
Physical Descriptioncolourless liquid/strong, fruity, floral odour
物理化学的性質
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
This chemical does not meet GHS hazard criteria for 16.5% (295 of 1783) of reports.
Warning
H315 (82.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1783 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 6-Octen-1-ol, 3,7-dimethyl-, formate
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Citronellyl formate (EC: 203-338-9)
6-Octen-1-ol, 3,7-dimethyl-, formate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, formate: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (82.1%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH3480000
- 毒性
- rat,LD50,oral,8400mg/kg (8400mg/kg),Food and Cosmetics Toxicology. Vol. 11, Pg. 1073, 1973.
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard Classifications
- Skin Irrit. 2Skin Sens. 1B
- ストレージクラス
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Household ProductsInformation on 6 consumer products that contain Citronellyl Formate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information6-Octen-1-ol, 3,7-dimethyl-, 1-formate: ACTIVE
応用分野
用途バラ系香料の調合剤。
天然物の起源Reported present in geranium essential oil and in the oils of Rosa borbonica, Cupressus lusitanica. Reported found in mandarin, satsuma and kumquat peel oil, laurel (Laurus nobilis L.), lovage root, black currant buds, basil and honey.
使用Flavoring.
調製方法
製造方法By direct esterification of citronellol with formic acid.
上流・下流製品情報
上流原料
サプライヤー100 社
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南通润丰石油化工有限公司
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