基本情報
- CAS
1322-58-3- 標準SMILES
CC(=O)CCCC(C)CCC=C(C)C- InChIKey
LGVYUZVANMHKHV-UHFFFAOYSA-N- 分子式
- C13H24O
- 平均分子量
- 196.33 g/mol
- 単同位体質量
- 196.18271539
名称と識別子
- 優先名称
- Tetrahydro-pseudo-ionone
- IUPAC
- 6,10-dimethylundec-9-en-2-one
- 現地名
- 6,10-ジメチル-9-ウンデセン-2-オン
- 英語名
- 3,4,5,6-Tetrahydropseudoionone
- 分子式
- C13H24O
- 分子量
- 196.33
名称と別名
6,10-Dimethylundec-9-en-2-oneCitronellylacetone3,4,5,6-TetrahydropseudoiononeTetrahydro-pseudo-ionone6,10-Dimethyl-9-undecen-2-one9-Undecen-2-one, 6,10-dimethyl-4433-36-7FEMA No. 3059BRN 1765213EINECS 224-634-46,10-Dimethylundecen-2-oneTETRAMERAN
名称をさらに表示
シトロネリルアセトン6,10-ジメチル-9-ウンデセン-2-オン6,10-ジメチルウンデカ-9-エン-2-オンFEMA 30596,10-dimethyl-9-undecen-2-on6,10-Dimethylundec-9-en-2-on3,4,5,6-TETRAHYDROPSEDOIONONE
3DAE8640XJDTXSID701100094-01-00-03529 (Beilstein Handbook Reference)TETRAHYDRO-PSEUDO-IONONE [FHFI]RefChem:897159DTXCID1065263DTXSID50280077(+-)-TETRAHYDRO-PSEUDO-IONONE
データベース識別子
- CAS
1322-58-3、4433-36-7- PubChem CID
- 102604
- DTXSID
DTXSID70110009- ChEBI
CHEBI:185517- UNII
- 3DAE8640XJ
- EC Number
- 215-340-7、224-634-4
- Nikkaji
- J40.458F
物性
構造計算による物性
- XLogP
- 4.1
- 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
- 7
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 187
実験および物理化学的性質
Density0.865-0.875
Solubility
insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
234.00 °C. @ 760.00 mm Hg
234 °C
Refractive Index1.449-1.455
Physical DescriptionPale straw yellow or colourless oily liquid; sweet floral balsamic odour with a rose to woody quality
Kovats Retention Index1329；1424
物理化学的性質
- 沸点
- 130 · 130-132 °C(Press: 11 Torr)
- 比重(密度)
- 0.838 · 0.838±0.06 g/cm3(Predicted)
- 蒸気圧
- 0.6 Pa · 0.6Pa at 20℃
- FEMA
- 3059 · 3059 | 3,4,5,6-TETRAHYDROPSEUDOIONONE
- 溶解性
- Practically insoluble in water, soluble in alcohol and oils.
- 外見
- oily liquid
- 比重
- 0.87 · 0.87
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 0.4% (1 of 250) of reports.
Warning
H317 (99.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 250 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 250 reports by companies.；There are 3 notifications provided by 249 of 250 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 9-Undecen-2-one, 6,10-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 02-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16901
9-Undecen-2-one, 6,10-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Sens. 1B (100%)
Skin Sens. 1B (99.2%)
法規制情報
Regulatory Information
Chemical: 9-Undecen-2-one, 6,10-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 02-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16901
化学と産業
薬理情報
Cellular LocationsExtracellular；Membrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
応用分野
使用6,10-Dimethylundec-9-en-2-one finds some use in Rose compositions, where its peculiar oily softness lends very pleasant and natural notes, and also supPorts mildly green notes in the composition. It blends furthermore excellently with Vetiver and Labdanum, musks and Lavender products, and it can justly be classified as a very versatile perfume chemical. It is used in small amounts in berry flavors, fruit complexes, etc. at the rate of 1 to 15 ppm in the functional consumer products.
調製方法
製造方法By hydrogenation of pseudo-ionone with colloidal palladium; this reaction leads to a product with considerable mixture; also from linalool plus acetic anhydride and sodium ethoxide, followed by hydrogenation; another method starts with geraniol via the acid chloride.
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