基本情報
- CAS
1786-08-9- 標準SMILES
CC(C)=CC1CC(C)=CCO1- InChIKey
FRISMOQHTLZZRP-UHFFFAOYSA-N- 分子式
- C10H16O
- 平均分子量
- 152.23 g/mol
- 単同位体質量
- 152.12011513
概要
Nerol oxide is a member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has a role as a flavouring agent, an animal metabolite and a plant metabolite. It is a monoterpenoid, a member of pyrans and an olefinic compound. It is functionally related to a nerol.
名称と識別子
- 優先名称
- (+-)-Nerol oxide
- IUPAC
- 4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran
- 現地名
- 4-メチル-2-(2-メチル-1-プロペニル)-3,6-ジヒドロ-2H-ピラン
- 英語名
- FEMA 3661
- 分子式
- C10H16O
- 分子量
- 152.23
名称と別名
Nerol oxide1786-08-94-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyranFEMA No. 36612H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-3,6-Dihydro-4-methyl-2-(2-methylpropenyl)-2H-pyran2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methylpropenyl)-NSW8112Y7SDTXSID6051805CHEBI:144705(+-)-Nerol oxide
名称をさらに表示
3,6-ジヒドロ-4-メチル-2-(2-メチル-1-プロペニル)-2H-ピラン4-メチル-2-(2-メチル-1-プロペン-1-イル)-3,6-ジヒドロ-2H-ピラン4-メチル-2-(2-メチル-1-プロペニル)-3,6-ジヒドロ-2H-ピランネロールオキシド4-メチル-2-(2-メチルプロパ-1-エン-1-イル)-3,6-ジヒドロ-2H-ピランIsoneroloxide3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2h-pyraNEROLOXIDFEMA 36614-Methyl-2-(2-methylpropen-1-yl) dihydropyrane3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-
RefChem:832380DTXCID6030360Neryl oxide3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyranMFCD004681022H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propen-1-yl)-UNII-NSW8112Y7S3,6-DIHYDRO-4-METHYL-2-(2-METHYLPROPEN-1-YL)-2H-PYRAN
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 9.2 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
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 185
実験および物理化学的性質
FragrancesFragrance Ingredient (Nerol oxide) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.900-0.908
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; slightly soluble in fat
soluble (in ethanol)
Boiling Point
201.00 to 202.00 °C. @ 760.00 mm Hg
68-72 °C (7 mm Hg)
Refractive Index1.472-1.478
Physical DescriptionColorless liquid; powerful aroma with floral notes
物理化学的性質
- 沸点
- 202.8 · 202.8±39.0 °C(Predicted)
- 比重(密度)
- 0.945 · 0.945±0.06 g/cm3(Predicted)
- FEMA
- 3661 · 3661 | NEROL OXIDE
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 99.6% (236 of 237) of all reports.
Not Classified
Aggregated GHS information provided per 237 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- tsca
- TSCA listed
- 化審法
- 新規公示化学物質（2011年3月31日以前届出）
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propen-1-yl)-: ACTIVE
応用分野
天然物の起源Reported found in apricot, elderberries, grapes, Muscat grapes, Melissa oil, verbena oil, grapefruit juice, passion fruit, cognac and white wine.
サプライヤー26 社
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Aladdin Scientific[email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
吉良化学21-62165282 · [email protected]
普善实业（陕西）有限公司
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