基本情報
- CAS
13341-72-5- 標準SMILES
CC1=C2CCC(C)CC2OC1=O- InChIKey
VUVQBYIJRDUVHT-UHFFFAOYSA-N- 分子式
- C10H14O2
- 平均分子量
- 166.22 g/mol
- 単同位体質量
- 166.09937969
概要
Isomintlactone is a member of benzofurans.
名称と識別子
- 優先名称
- Menthalactone
- IUPAC
- 3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
- 現地名
- 5,6,7,7a-テトラヒドロ-3,6-ジメチル-2(4H)-ベンゾフラノン
- 英語名
- FEMA 3764
- 分子式
- C10H14O2
- 分子量
- 166.22
名称と別名
Mintlactone13341-72-5Menthalactonemint lactoneEWW1JFM9772(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-RefChem:5278315,6,7,7A-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN-2(4H)-ONE236-390-62(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R,7aR)-2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R-trans)-FEMA No. 3764
名称をさらに表示
5,6,7,7a-テトラヒドロ-3,6-ジメチル-2(4H)-ベンゾフラノン3,6-ジメチル-5,6,7,7a-テトラヒドロベンゾフラン-2(4H)-オンメンタラクトンFEMA 3764Einecs 236-390-6MENTHALACTONE 99+%Menthalactone USP/EP/BPDIMETHYLTETRAHYDROBENZOFURANONE5,6,7,7a-tetrahydro-3,6-dimethyl-2(4h)-benzofuranon
X2T3I06CWR3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one(+)-Isomintlactone5,6,7,7a-Tetrahydro-3,6-dimethyl-2(4H)-benzofuranone5,6,7,7a-Tetrahydro-3,6-dimethyl-(4H)-benzofuran-2-oneUNII-EWW1JFM977SCHEMBL3529643,6-Dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
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
- 12
- 形式電荷
- 0
- 複雑度
- 253
実験および物理化学的性質
FragrancesFragrance substance (Mintlactone) -> IFRA amendment 50
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.058-1.063
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in water; soluble in oil
soluble (in ethanol)
Boiling Point261-263 °C (6 mm Hg)
Melting Point77 - 79 °C
Refractive Index1.497-1.503
Physical Description
Solid
Liquid; herbaceous minty aroma
物理化学的性質
- 沸点
- 87 · 87-89 °C25 mm Hg(lit.)
- 比重(密度)
- 1.058 g/mL · 1.058 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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1550 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
IFRA Fragrance Standards
Mintlactone
Mintlactone; 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl_x0002_3,6-Dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one; 3,6-Dimethyl-5,6,7,7a-tetrahydro-2(4H)benzo-furanone; 5,6,7,7a-Tetrahydro-3,6-dimethyl-(4H)-benzofuran-2-one; Dehydroxymenthofurolactone; Menthofurolactone; Mint furanone; 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R,7aR)-; (-)-Mintlactone
IFRA_STD_218.pdf
50
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-: ACTIVE
応用分野
天然物の起源Reported found in peppermint and pennyroyal oil, Mentha arvensi
一般的な説明Menthalactone occurs naturally in mint. It may be contributing to its analgesic activity.
調製方法
製造方法By asymmetric dihydroxylation reaction from intrinsically disflavored diastereoface of alkene
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郑州阿尔法化工有限公司
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