基本情報
- CAS
137-03-1- 標準SMILES
CCCCCCCC1CCCC1=O- InChIKey
PJXHBTZLHITWFX-UHFFFAOYSA-N- 分子式
- C12H22O
- 平均分子量
- 182.3 g/mol
- 単同位体質量
- 182.16706532
概要
structure in first source
名称と識別子
- 優先名称
- 2-Heptylcyclopentanone
- IUPAC
- 2-heptylcyclopentan-1-one
- 現地名
- 2-ヘプチルシクロペンタノン
- 英語名
- 2-n-Heptylcyclopentanone
- 分子式
- C12H22O
- 分子量
- 182.3
名称と別名
2-HEPTYLCYCLOPENTANONE137-03-12-Heptylcyclopentan-1-oneCyclopentanone, 2-heptyl-AlismoneDTXSID8044547FLEURAMONEFRUTALONE4984B2X8AHNSC-78468DTXCID6024547RefChem:472841
名称をさらに表示
2-ヘプチルシクロペンタノン2-ヘプチル-1-シクロペンタノン2-ヘプタン-1-イルシクロペンタン-1-オン2-N-ヘプチルシクロペンタノン2-ヘプチルシクロペンタン-1-オンHEPTONENSC 78468CYCLOAMYLONfleuramone (IFF)2-heptyl-cyclopentanonN-HEPTYL CYCLOPENTANONE
205-273-12-n-HeptylcyclopentanoneCyclopentanone, 2-n-heptyl-MFCD0001931571607-27-72-(n-Heptyl)cyclopentanonealpha-Heptyl cyclopentanonealpha-Heptylcyclopentanone
データベース識別子
- CAS
137-03-1、71607-27-7- PubChem CID
- 8710
- DTXSID
DTXSID8044547- ChEMBL
CHEMBL3185887- UNII
- 4984B2X8AH
- EC Number
- 205-273-1、275-671-8
- Nikkaji
- J72.736I
物性
構造計算による物性
- XLogP
- 4
- 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
- 6
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 151
実験および物理化学的性質
CosmeticsSolvent
FragrancesFragrance Ingredient (2-Heptylcyclopentanone) -> IFRA transparency List
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionLiquid; CBI
物理化学的性質
- 沸点
- 264 °C · 264 °C
- 比重(密度)
- 0.89 · 0.89
- 蒸気圧
- 2.4 Pa · 2.4Pa at 24℃
- 屈折率
- 1.4526 · 1.4526 (589.3 nm 20℃)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- Practically insoluble in water, soluble in alcohol and oils.
- 外見
- clear liquid
- 色
- Colorless to Almost colorless
- 臭い (Odor)
- 100 %で。フレッシュフルーティーピーチイソジャスモンオイリートロピカル · 100.00%で。フレッシュフルーティーピーチイソジャスモンオイリートロピカル
- においのタイプ
- フルーティーな
- 水溶解度
- 31 mg/L · 31mg/L at 24℃
- 化粧品成分の機能
- 香料香料
- InChI
- InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3
- InChIKey
- PJXHBTZLHITWFX-UHFFFAOYSA-N
- SMILES
- C1(=O)CCCC1CCCCCCC
- LogP
- 3.8 at · 3.8 at 25℃
- CAS データベース
- 137 · 137-03-1(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Cyclopentanone, 2-heptyl- (137-03-1)
化学的性質
化学的特性2-N-HEPTYLCYCLOPENTANONE is a colorless, viscous liquid with a fruity, slightly herbaceous, jasmine odor; it has not yet been found in nature. 2-Heptylcyclopentanone is used in, for example, jasmine, honeysuckle, and lavender compositions.
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
Warning
H315 (84.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1693 reports by companies from 8 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: Cyclopentanone, 2-heptyl-
Cyclopentanone, 2-heptyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclopentanone, 2-heptyl- 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: 2-heptylcyclopentanone (EC: 205-273-1)
2-heptylcyclopentanone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazard Classes and CategoriesSkin Irrit. 2 (84.3%)
安全データ
- tsca
- TSCA listed
- rtecs
- GY4950000
- 毒性
- The acute oral LD50 value in rats was reported as > 5 g/kg (Shelanski, 1973). The acute dermal LD50 value in rabbits was reported as 5 g/kg (Shelanski, 1973).
- hs_code
- 2914.29.5000
- risk_code
- 36/37/38
- 消防法
- 危-4-3-III
- safety_code
- 26-37
化学と産業
用途と製造
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 5 consumer products that contain 2-Heptylcyclopentanone in the following categories is provided:
Use Classification
Fragrance Ingredients
Cosmetics -> Solvent
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Cyclopentanone, 2-heptyl-: ACTIVE
応用分野
用途香料材料。
天然物の起源Has apparently not been reported to occur in nature.
調製方法
製造方法By catalytic reduction of heptylidene cyclopentanone (Arctander, 1969).
関連反応
3 件
化合物ノート
読み込み中…