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1,1,2,3,3-ペンタメチル-6,7-ジヒドロインダン-4(5H)-オン

(+-)-Cashmeran

HCID 92292
ノート反応
基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
33704-61-9
標準SMILES
CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C
InChIKey
MIZGSAALSYARKU-UHFFFAOYSA-N
分子式
C14H22O
平均分子量
206.32 g/mol
単同位体質量
206.16706532

名称と識別子

優先名称
(+-)-Cashmeran
IUPAC
1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one
現地名
1,1,2,3,3-ペンタメチル-6,7-ジヒドロインダン-4(5H)-オン
英語名
CASHMERAN
分子式
C14H22O
分子量
206.32

名称と別名

Cashmeran33704-61-91,2,3,5,6,7-Hexahydro-1,1,2,3,3-pentamethyl-4H-inden-4-oneMusk indanone4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-DTXSID8047399(+-)-Cashmerandihydro pentamethylindanoneEINECS 251-649-3CCRIS 8406dihydropentamethylindanoneDTXCID6027399
名称をさらに表示
2,3,4,5,6,7-ヘキサヒドロ-1,1,2,3,3-ペンタメチル-1H-インデン-4-オン2,3,6,7-テトラヒドロ-1,1,2,3,3-ペンタメチル-1H-インデン-4(5H)-オン1,1,2,3,3-ペンタメチル-6,7-ジヒドロ-4(5H)-インダノン1,1,2,3,3-ペンタメチル-2,3,6,7-テトラヒドロ-1H-インデン-4(5H)-オン1,1,2,3,3-ペンタメチル-6,7-ジヒドロインダン-4(5H)-オン1,2,3,5,6,7-ヘキサヒドロ-1,1,2,3,3-ペンタメチル-4H-インデン-4-オン1,1,2,3,3-ペンタメチル-1,2,3,5,6,7-ヘキサヒドロ-4H-インデン-4-オン6,7-ジヒドロ-1,1,2,3,3-ペンタメチルインダン-4(5H)-オンカシュメラン1,1,2,3,3-ペンタメチル-2,3,4,5,6,7-ヘキサヒドロ-1H-インデン-4-オンDPMI標準液カシュメラン標準液DPMICashmere6,7-DIHYDRO-1,1,2,3,3-PENTAMETHYL-4(5H)-INDANONE1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-4h-inden-4-on1,1,2,3,3-Pentamethyl-1,2,3,5,6,7-hexahydro-4H-inden-4-one
EC 251-649-3Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone4(5H)-INDANONE, 6,7-DIHYDRO-1,1,2,3,3-PENTAMETHYL-RefChem:390703DIHYDRO PENTAMETHYLINDANONE [INCI]Casmierone1,1,2,3,3-Pentamethyl-2,3,6,7-tetrahydro-1H-inden-4(5H)-one1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one

データベース識別子

CAS
33704-61-9
PubChem CID
92292
DTXSID
DTXSID8047399
ChEMBL
CHEMBL3183584
UNII
BZR4438MY4
EC Number
251-649-3
Nikkaji
J308.527I

物性

構造計算による物性

XLogP
3.3
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
0
重原子数
15
形式電荷
0
複雑度
344

実験および物理化学的性質

Physical DescriptionLiquid; CBI
Kovats Retention Index1503.2;1512.7
Collision Cross Section · 2 件

154.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8047399]

148.04 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]

物理化学的性質

沸点
286.1 °C · 286.1 °C
比重(密度)
0.96 · 0.96±0.1 g/cm3(Predicted)
蒸気圧
1 Pa · 1Pa at 25℃
溶解性
Chloroform (Slightly), Methanol
外見
Low-Melting Solid
色
White to Off-White
臭い (Odor)
10 %。リッチなスパイシーなムスク · ジプロピレングリコール中10.00%。リッチなスパイシーなムスク ウッディ クリーン
においのタイプ
ムスク
水溶解度
49.1 mg/L · 49.1mg/L at 20℃
Henry's Law Constant
7 · 7.0×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
化粧品成分の機能
香料香料

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 · 6 件

This chemical does not meet GHS hazard criteria for 0.3% (4 of 1553) of reports.

Warning

H315 (92.1%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (92.1%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (92.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H411 (99.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1553 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 4 of 1553 reports by companies.;There are 18 notifications provided by 1549 of 1553 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 · 4 件

Chemical: 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-

4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl- 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: 20-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/15957

4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-: Does not have an individual approval but may be used under an appropriate group standard

化学と産業

用途と製造

U.S. Production2023: 7,000,000 - <8,500,000 lb;2022: 8,500,000 - <10,000,000 lb;2021: 8,500,000 - <10,000,000 lb;2020: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards · 6 件

6,7-Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone (DPMI)

1,2,3,5,6,7-Hexahydro-1,1,2,3,3-pentamethyl-4H-inden-4-one; 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-; 1,1,2,3,3-Pentamethyl-1,2,3,5,6,7-hexahydro-4H-inden-4-one; Cashmeran (commercial name)

IFRA_STD_028.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 ProductsInformation on 30 consumer products that contain Dihydro Pentamethylindanone in the following categories is provided:;• Auto Products;• Inside the Home;• Personal Care
Use ClassificationFragrance Ingredients
General Manufacturing Information · 2 件

Soap, Cleaning Compound, and Toilet Preparation Manufacturing;Plastics Material and Resin Manufacturing;All Other Chemical Product and Preparation Manufacturing

4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-: ACTIVE

Restriction Limits in the Finished Product (%) · 6 件

0.0063 [Products applied to the lips]

0.26 [Products applied to the axillae]

0.019 [Products applied to the face/body using fingertips]

3.8 [Products related to fine fragrances]

0.31 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.025 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

関連反応

11 件
反応記録を作成
HRID 1042392 の反応式
HRID 1042392反応物としてuspto-grants-2013_10
HRID 1042417 の反応式
HRID 1042417反応物としてuspto-grants-2013_10
HRID 1042418 の反応式
HRID 1042418反応物としてuspto-grants-2013_10
HRID 1042419 の反応式
HRID 1042419反応物としてuspto-grants-2013_10
HRID 1042420 の反応式
HRID 1042420反応物としてuspto-grants-2013_10
HRID 1042421 の反応式
HRID 1042421反応物としてuspto-grants-2013_10
HRID 1042422 の反応式
HRID 1042422反応物としてuspto-grants-2013_10
HRID 1042423 の反応式
HRID 1042423反応物としてuspto-grants-2013_10
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化合物ノート

読み込み中…

このページの内容基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
InChI
InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3
InChIKey
MIZGSAALSYARKU-UHFFFAOYSA-N
SMILES
C1(C)(C)C2=C(C(=O)CCC2)C(C)(C)C1C
LogP
4.2 at · 4.2 at 20℃
EPAの化学物質情報
4 H-Inden-4-one, · 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl- (33704-61-9)
化学的性質 · 1 件

化学的特性CASHMERAN is not found in nature. It is a pale yellow liquid, d20 4 0.954–0.962, n20 D 1.497–1.502, with a long-lasting diffusive, conifer-like musk odor. A process for its production starts with the corresponding pentamethyltetrahydroindane, which is treated with oxygen in the presence of cobalt naphthenate. It is used in fine fragrances together with noble wood notes.

Other Safety Information
IMAP assessments - 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-: Human health tier II assessment;Evaluation - 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl- (cashmeran)
Hazard Classes and Categories · 2 件

Skin Irrit. 2 (92.1%);Skin Sens. 1B (92.1%);Eye Irrit. 2 (92.1%);Aquatic Chronic 2 (99.6%)

Skin irritation - category 2;Skin sensitisation - category 1B

法規制情報

Regulatory Information · 4 件

Chemical: 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-

4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl- 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: 20-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/15957

4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk
WGK 3
tsca
TSCA listed
risk_code
22
化審法
新規公示化学物質(2011年4月1日以降届出)
安衛法
57,57-2
消防法
危-4-1-II
hazard_code
Xn
Hazard Classifications
Acute Tox. 4 Oral
ストレージクラス
11 - Combustible Solids

応用分野

使用An impurity of Donepezil.

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