基本情報
- CAS
4430-31-3- 標準SMILES
O=C1CCC2CCCCC2O1- InChIKey
MSFLYJIWLHSQLG-UHFFFAOYSA-N- 分子式
- C9H14O2
- 平均分子量
- 154.21 g/mol
- 単同位体質量
- 154.09937969
概要
Octahydro-2H-1-benzopyran-2-one is a benzopyran.
名称と識別子
- 優先名称
- Octahydrocoumarin
- IUPAC
- 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
- 現地名
- オクタヒドロ-2H-1-ベンゾピラン-2-オン
- 英語名
- Octahydrocoumarin
- 分子式
- C9H14O2
- 分子量
- 154.21
名称と別名
Octahydrocoumarin4430-31-3Octahydro-2H-1-benzopyran-2-oneBicyclononalactoneCyclohexyllactoneCyclohexyl lactone2H-1-Benzopyran-2-one, octahydro-Octahydro-1-benzopyran-2-oneFEMA No. 3791COUMARIN, OCTAHYDRO-EINECS 224-623-4AI3-28142
名称をさらに表示
オクタヒドロクマリンオクタヒドロ-2H-1-ベンゾピラン-2-オンビシクロノナラクトンOctahydrochromen-2-oneFEMA 3791octahydro-coumarioctahydro-2H-chroMen-2-oneOctahydrocouMarin USP/EP/BPoctahydro-2h-1-benzopyran-2-on
H6VNF31DVWDTXSID7052105RefChem:855864OCTAHYDROCOUMARIN [FHFI]DTXCID9030672CYCLOHEXANEPROPANOIC ACID, 2-HYDROXY-, GAMMA-LACTONECYCLOHEXANEPROPIONIC ACID, 2-HYDROXY-, GAMMA-LACTONECYCLOHEXANEPROPANOIC ACID, 2-HYDROXY-, .GAMMA.-LACTONE
データベース識別子
- CAS
4430-31-3- PubChem CID
- 20487
- DTXSID
DTXSID7052105- ChEBI
CHEBI:180439
物性
構造計算による物性
- XLogP
- 1.9
- 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
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 165
実験および物理化学的性質
FragrancesFragrance Ingredient (Octahydrocoumarin) -> IFRA transparency List
LogP2.520
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.089-1.096
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
soluble (in ethanol)
Boiling Point
144.00 to 146.00 °C. @ 16.00 mm Hg
293-298 °C
Refractive Index1.489-1.493
Physical Description
CBI; Liquid
Colourless liquid; slight spicy note
物理化学的性質
- 沸点
- 145 °C16 · 145 °C16 mm Hg(lit.)
- 比重(密度)
- 1.092 g/mL · 1.092 g/mL at 25 °C(lit.)
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 14.7% (243 of 1651) of reports.
Warning
H319 (78%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1651 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, octahydro-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2H-1-Benzopyran-2-one, octahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-1-Benzopyran-2-one, octahydro- 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: Octahydro-2H-1-benzopyran-2-one (EC: 224-623-4)
2H-1-Benzopyran-2-one, octahydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2 (78%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GN8261500
- 毒性
- LD50 orl-rat: 3900 mg/kg FCTOD7 20(Suppl),781,82
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 10 consumer products that contain Octahydrocoumarin in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
2H-1-Benzopyran-2-one, octahydro-: ACTIVE
サプライヤー58 社
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd
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