[R,(+)]-7-ヒドロキシ-3,7-ジメチルオクタナール
Hydroxycitronellal
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基本情報
- CAS
107-75-5- 標準SMILES
CC(CC=O)CCCC(C)(C)O- InChIKey
WPFVBOQKRVRMJB-UHFFFAOYSA-N- 分子式
- C10H20O2
- 平均分子量
- 172.26 g/mol
- 単同位体質量
- 172.14632988
概要
Hydroxycitronellal is the tertiary alcohol arising from addition of water across the C=C double bond of citronellal. It has a role as a fragrance and an allergen. It is functionally related to a citronellal.
名称と識別子
- 優先名称
- Hydroxycitronellal
- IUPAC
- 7-hydroxy-3,7-dimethyloctanal
- 現地名
- [R,(+)]-7-ヒドロキシ-3,7-ジメチルオクタナール
- 英語名
- 3,7-Dimethyl-7-hydroxyoctanal
- 分子式
- C10H20O2
- 分子量
- 172.26
名称と別名
Hydroxycitronellal7-Hydroxy-3,7-dimethyloctanal107-75-57-Hydroxycitronellal3,7-Dimethyl-7-hydroxyoctanalCitronellal hydratePhixiaCyclaliaCyclosiaLaurineFixolLilyl aldehyde
名称をさらに表示
7-ヒドロキシ-3,7-ジメチルオクタナール(-)-ヒドロキシシトロネラールフィキシアシクロシアフィキソール[R,(+)]-7-ヒドロキシ-3,7-ジメチルオクタナールヒドロキシジヒドロシトロネラールラウリナール[S,(-)]-7-ヒドロキシ-3,7-ジメチルオクタナールシクラリアヒドロキシシトロネラール(+)-ヒドロキシシトロネラールラウリナ-ル3,7-ジメチル-7-ヒドロキシオクタナール3,7‐ジメチル‐7‐ヒドロキシオクタナールHYDROXY-CITRONELLAL (1000 ΜG/ML IN ACETONITRILE)7-ヒドロキシシトロネラールシトロネラールヒドレートオキシジヒドロシトロネラール3,7-ジメチル-7-ヒドロキシオクタン-1-アールOCTANAL, 7-HYDROXY-3,7-DIMETHYLFEMA 2583hydroxycitoronellalHYDROXYCITRONELLAL(AS)7-hydroxy-3,7-dimethyl-octana
Muguettine principleOctanal, 7-hydroxy-3,7-dimethyl-Musuettine principleOxydihydrocitronellalhydroxy citronellal1-OCTANAL, 3,7-DIMETHYL-7-HYDROXY-FEMA No. 2583DTXSID6042232
データベース識別子
- CAS
107-75-5- PubChem CID
- 7888
- DTXSID
DTXSID6042232- ChEMBL
CHEMBL3186027- ChEBI
CHEBI:53459- UNII
- 8SQ0VA4YUR
- EC Number
- 203-518-7
- Nikkaji
- J2.859B
物性
構造計算による物性補完中
- XLogP
- 1.6
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 6
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 130
実験および物理化学的性質
Chemical ClassesBiological Agents -> Plant Oils and Extracts
Cosmetics
Cosmetics ingredient -> Base; Flavor; Fragrance; Moisturizing/Humectant; Other (Specify)
Masking
FragrancesFragrance Ingredient (Hydroxycitronellal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.918-0.923
Flavoring AgentsEU Flavoring substances
Solubility
slightly
slightly soluble in water; soluble in alcohol, propylene glycol, and oils; insoluble in glycerol
1 ml in 1 ml 50% alcohol (in ethanol)
Boiling Point
241.00 °C. @ 760.00 mm Hg
241 °C; 94-96 °C (1 mm Hg)
Refractive Index1.447-1.450
Physical Description
Liquid; Dry Powder; Liquid; CBI
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 < 0.1% (1 of 2046) of reports.
Warning
H317 (> 99.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2046 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危険有害性情報
Regulatory Information
Chemical: Octanal, 7-hydroxy-3,7-dimethyl-
Hazard Traits - Fragrance Allergen
Octanal, 7-hydroxy-3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanal, 7-hydroxy-3,7-dimethyl- 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)
Status: Active Update: 15-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12695
Hydroxycitronellal: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanal, 7-hydroxy-3,7-dimethyl-: Human health tier II assessment
Hazards Summary
A severe eye and moderate skin irritant; Causes cutaneous sensitization in 3-day intermittent dermal studies of mice; [RTECS] Fragrance ingredient that is a recognized contact allergen in consumers; [EC: SCCNFP] Safe when used as a flavoring agent in food; [JECFA] Contained in fragrance mix; [Kanerva, p. 1803] An irritant; [Sigma-Aldrich MSDS] See Citronellal.
Hazard Classes and Categories
Skin Sens. 1 (> 99.9%)
Eye irritation - category 2A
化学と産業
薬理情報
Biological Half-LifeThe mean elimination half-life has been found to be 3.3 h.
Metabolism/Metabolites
Studies in rabbits have shown that hydroxycitronellal is converted to two primary metabolites: reduction to the alcohol 7-hydroxycitronellol and oxidation to the carboxylic acid 7-hydroxycitronellylic acid. On average, about 50% of hydroxycitronellal is excreted as 7-hydroxycitronellylic acid which is therefore regarded as the major metabolite.
FDA Pharmacological Classification
8SQ0VA4YUR
HYDROXYCITRONELLAL
Established Pharmacologic Class [EPC] - Standardized Chemical Allergen
Physiologic Effects [PE] - Increased Histamine Release
Physiologic Effects [PE] - Cell-mediated Immunity
Chemical Structure [CS] - Allergens
Absorption, Distribution and ExcretionTmax was found to be 2.70 ± 1.36
Cellular LocationsCytoplasm
用途と製造
UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as a fragrance; [EC: SCCNFP] Used as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
Hydroxycitronellal
Hydroxycitronellal; Citronellalhydrate; 7-Hydroxy-3,7-dimethyloctanal; 3,7-Dimethyl-7-hydroxyoctanal; Octanal, 7-hydroxy-3,7-dimethyl-; Oxydihydrocitronellal; Laurinal (commercial name); Laurine (commercial name)
関連反応
7 件
化合物ノート
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