基本情報
- CAS
491-04-3- 標準SMILES
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1O- InChIKey
VBIRCRCPHNUJAS-AFHBHXEDSA-N- 分子式
- C20H20O6
- 平均分子量
- 356.4 g/mol
- 単同位体質量
- 356.12598835
概要
4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol is a furofuran that is tetrahydro-1H,3H-furo[3,4-c]furan which is substituted at positions 1 and 4 by 4-hydroxy-3-methoxyphenyl and 1,3-benzodioxol-5-yl groups, respectively (the 1S,3aR,4S,6aR stereoisomer). The biosynthetic precursor of (+)-sesamin. It has a role as a plant metabolite. It is a lignan, a member of phenols, an aromatic ether, a member of benzodioxoles and a furofuran.
名称と識別子
- 優先名称
- Piperitol
- IUPAC
- 4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
- 英語名
- (+)-Regiomontanin
- 分子式
- C20H20O6
- 分子量
- 356.37
名称と別名
Piperitol4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol4-((3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2-methoxyphenolRefChem:8636081-Methyl-4-isopropyl-1-cyclohexen-3-ol2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-3-Hydroxy-4-isopropyl-1-methylcyclohexene491-04-37UM0ILT6I7FEMA No. 3179Piperitol (monoterpene)(+)-piperitol
名称をさらに表示
(+)-Regiomontanin(+)-RegiomontaninPhenol, 4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxy-
52151-92-5RegiomontaninCLA6B4LBF3Sesamin monocatechol 3-methylate4-((1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxyphenol4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenolPhenol, 4-((1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxy-UNII-CLA6B4LBF3
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 66.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 6
- 回転可能結合数
- 3
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 501
実験および物理化学的性質
Chemical ClassesOther Classes -> Other Organic Compounds
OdorFRESH PUNGENT ODOR
TasteFRESH PUNGENT TASTE
Color/FormCRYSTALS
Boiling PointBP: 57 °C; SPECIFIC GRAVITY: 0.9217 @ 25 °C /TRANS-, DL-/
Melting PointMP: 36 °C; OPTICAL ROTATION: -246 DEG @ 17 °C (C= 2 IN BENZENE) /CIS-, L-/; MP: 28 °C /CIS-, DL-/
Refractive IndexSPECIFIC GRAVITY: 0.9203 @ 25 °C; INDEX OF REFRACTION: 1.4762 @ 25 °C; OPTICAL ROTATION: +28 DEG @ 17 °C (C= 2 IN BENZENE) /TRANS-, D-/
Physical DescriptionSolid with a pungent odor; [HSDB]
Other Experimental PropertiesCIS- AND TRANS-FORM OPTICALLY ACTIVE
物理化学的性質
- 沸点
- 527.3 · 527.3±50.0 °C(Predicted)
- 比重(密度)
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。
危険有害性情報
Regulatory Information
Chemical: 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummarySafe when used as a flavoring agent in food; [JECFA]
毒性情報
Natural Pollution SourcesREPORTED FOUND IN SEVERAL NATURALLY OCCURRING OILS, ORIGINALLY ISOLATED FROM THE OIL OF EUCALYPTUS RADIATA.
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
用途と製造
Uses
Used as a flavoring ingredient; [HSDB]
SYNTHETIC FLAVORING INGREDIENT
Methods of Manufacturing...BY REDUCTION OF RACEMIC PIPERITONE WITH LITHIUM ALUMINUM HYDRIDE OR ALUMINUM ISOPROPOXIDE, THE D-FORM IS ISOLATED FROM NATURAL SOURCES.
General Manufacturing Information
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-: INACTIVE
FEMA NUMBER 3179
REPORTED USES: NON-ALCOHOLIC BEVERAGES, ICE CREAM, ICES, CANDY 20.0 PPM.
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