基本情報
- CAS
10339-55-6- 標準SMILES
C=CC(C)(O)CC/C=C(\C)CC- InChIKey
KRLBLPBPZSSIGH-CSKARUKUSA-N- 分子式
- C11H20O
- 平均分子量
- 168.28 g/mol
- 単同位体質量
- 168.15141526
概要
a fragrance ingredient; structure in first source
名称と識別子
- 優先名称
- Ethyl linalool
- IUPAC
- (6E)-3,7-dimethylnona-1,6-dien-3-ol
- 現地名
- 3,7-ジメチル-1,6-ノナジエン-3-オール
- 英語名
- Ethyl linalool
- 分子式
- C11H20O
- 分子量
- 168.28
名称と別名
Ethyl linalool10339-55-63,7-Dimethyl-1,6-nonadien-3-olDTXSID90474151,6-NONADIEN-3-OL, 3,7-DIMETHYL-EINECS 233-732-6AI3-35814SF2JS9GF5TDTXCID7027415EC 233-732-6MethyllinaloolRefChem:596251
名称をさらに表示
エチルリナロール3,7-ジメチル-1,6-ノナジエン-3-オールエチルリナロオール3，7-ジメチルノナ-1，6-ジエン-3-オール3,7-dimethylnona-1,6-dien-3-ol3,7-dimethylnona-1,6-dienMETHYL LINALOOLEthyl LinanloolRhodinol (Nature)3,7-dimethylnona-Ethyllinalool Technical
ETHYL LINALOOL [INCI]EthylLinanlool(6E)-3,7-dimethylnona-1,6-dien-3-olEthyl linalool, (E)-(+/-)-Ethyl linalool, (E)-Ethyl linalool, (E)-(+/-)-5AR9L4D49U92590-71-1
データベース識別子
- CAS
10339-55-6、92590-71-1- PubChem CID
- 6433547
- DTXSID
DTXSID9047415- ChEMBL
CHEMBL3186789
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 5
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 170
実験および物理化学的性質
FragrancesFragrance Ingredient (3,7-Dimethyl-1,6-nonadien-3-ol) -> IFRA transparency List
Physical DescriptionLiquid; CBI
物理化学的性質
- 沸点
- 132 ℃ · 132℃ (86 Torr)
- 比重(密度)
- 0.857 · 0.857±0.06 g/cm3 (20 ºC 760 Torr)
- 蒸気圧
- 18 Pa · 18Pa at 25℃
- 屈折率
- 1.4603 · 1.4603 (589.3 nm 25℃)
- 闪点
- 90.9 · 90.9±15.0℃
- 酸解離定数(Pka)
- 14.45 · 14.45±0.29(Predicted)
- 色
- 無色のわずかに油性の液体。
- 臭い (Odor)
- 100 %で。フレッシュボワ · 100.00%で。フレッシュボワ ド ローズ ハーブ ウェット グリーン ラベンダー ベルガモット
- においのタイプ
- 花柄
- 水溶解度
- 656 mg/L · 656mg/L at 20℃
- 化粧品成分の機能
- 香料香料
- InChI
- InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3
- InChIKey
- KRLBLPBPZSSIGH-UHFFFAOYSA-N
- SMILES
- C=CC(C)(O)CCC=C(C)CC
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 10.5% (188 of 1792) of reports.
Warning
H315 (88.1%): 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 1792 reports by companies from 9 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: 1,6-Nonadien-3-ol, 3,7-dimethyl-
1,6-Nonadien-3-ol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,6-Nonadien-3-ol, 3,7-dimethyl- 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)
REACH registered substance: 3,7-dimethylnona-1,6-dien-3-ol (EC: 233-732-6)
3,7-dimethyl-1,6-nonadien-3-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (88.1%)
毒性情報
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 3,7-Dimethyl-1,6-nonadien-3-ol as described in this fragrance ingredient safety assessment. Data for 3,7-Dimethyl-1,6-nonadien-3-ol and from read-across analog linalool show that 3,7-dimethyl-1,6-nonadien-3-ol is not expected to be genotoxic. Data for read-across analog linalool provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose toxicity, reproductive toxicity, and local respiratory toxicity endpoints, and show that there are no skin sensitization safety concerns for 3,7-dimethyl-1,6-nonadien-3-ol under the current declared levels of use. 3,7-Dimethyl-1,6-nonadien-3-ol s not expected to be photoirritating/photoallergenic based on evaluation of the ultraviolet/visible (UV/Vis) spectra.
化学と産業
用途と製造
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesOther
Household ProductsInformation on 78 consumer products that contain Ethyl Linalool in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1,6-Nonadien-3-ol, 3,7-dimethyl-: ACTIVE
応用分野
天然物の起源Has apparently not been reported to occur in nature.
使用Ethyl Linalool is fresh bois de rose herbal wet green lavender bergamot. It has a floral, fresh, bergamot character and is sweeter and less agrestic than Linalool. As with Linalool, it is used in a wide variety of notes for floral bouquets.
調製方法
製造方法From methyl ethyl ketone and acetylene through a series of reactions (Bedoukian, 1967).
上流・下流製品情報
下流製品
サプライヤー100 社
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…