基本情報
- CAS
515-03-7- 標準SMILES
C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O- InChIKey
XVULBTBTFGYVRC-HHUCQEJWSA-N- 分子式
- C20H36O2
- 平均分子量
- 308.5 g/mol
- 単同位体質量
- 308.27153039
名称と識別子
- 優先名称
- Sclareol
- IUPAC
- (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
- 現地名
- スクラレオール
- 英語名
- Sclareol
- 分子式
- C20H36O2
- 分子量
- 308.51
名称と別名
Sclareol515-03-7labd-14-ene-8,13-diolDTXSID0047111(13R)-Labd-14-ene-8,13-diol(-)-SCLAREOLB607NP0Q8YLabd-14-ene-8,13-diol, (13R)-CHEBI:9053DTXCID8027111FEMA NO. 4502(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
名称をさらに表示
スクラレオール(1R,2R,8aS)-デカヒドロ-1-(3-ヒドロキシ-3-メチル-4-ペンテニル)-2,5,5,8a-テトラメチル-2-ナフトール（1R，2R，4aS，8aS）-1-［（R）-3-ヒドロキシ-3-メチルペンタ-4-エン-1-イル］-2，5，5，8a-テトラメチルデカヒドロナフタレン-2-オール(13R)-ラブダン-14-エン-8,13-ジオール(1R,2R,4aS,8aS)-1-[(3R)-3-ヒドロキシ-3-メチルペンタ-4-エン-1-イル]-2,5,5,8a-テトラメチル-デカヒドロナフタレン-2-オール(1R,4aα)-1β-[(R)-3-メチル-3-ヒドロキシ-4-ペンテニル]-2,5,5,8aβ-テトラメチルデカリン-2α-オール(-)-スクラレオール8-epi-スクラレオール(13R)-ラブダ-14-エン-8,13-ジオール(1R,αR,4aα)-デカヒドロ-2α-ヒドロキシ-α,2,5,5,8aβ-ペンタメチル-α-ビニル-1-ナフタレン-1-プロパノールラブダ-14-エン-8,13-ジオールSCIADONIC ACIDNatural sclareol1-Naphthalenepropanol, α-ethenyldecahydro-2-hydroxy-α,2,5,5,8a-pentamethyl-, (αR,1R,2R,4aS,8aS)-SCAREOLAids046592SCLAREOL(P)Aids-046592SCLAREOL(RG)
1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-labd-14-ene-8alpha, 13beta-diol(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol(1R,2R,4aS,8aS)-1-((3R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol(1R,2R,4aS,8aS)-1-((3R)-3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-olRefChem:49009208-194-0(1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol
データベース識別子
- CAS
515-03-7- PubChem CID
- 163263
- DTXSID
DTXSID0047111- ChEMBL
CHEMBL294740- ChEBI
CHEBI:9053- UNII
- B607NP0Q8Y
- EC Number
- 208-194-0
- Nikkaji
- J13.989K
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 40.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 4
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 429
実験および物理化学的性質
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Physical Description
Large Crystals
Solid; Bitter herbaceous hay-like aroma
Collision Cross Section189.2 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0047111]；178.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0047111]
物理化学的性質
- 融点
- 95 · 95-100 °C (lit.)
- 沸点
- 218 · 218-220 °C/19 mmHg (lit.)
- 比旋光度
- -13 · -13 º (c=4, in carbon tetrachloride)
- 比重(密度)
- 0.954 · 0.954±0.06 g/cm3(Predicted)
- FEMA
- 4502 · 4502 | (-)-SCLAREOL
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム、酢酸エチル（微量）
- 酸解離定数(Pka)
- 14.49 · 14.49±0.29(Predicted)
- 外見
- Solid
- 色
- ホワイトからオフホワイト
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 99.2% (131 of 132) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 131 of 132 companies (only 0.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 132 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 131 of 132 reports by companies.；There is 1 notification provided by 1 of 132 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, [1R-[1.alpha.(R*),2.beta.,4a.beta.,8a.alpha.]]-
Hazard Traits - Bioaccumulation; Environmental Persistence; Fragrance Allergen；Authoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance Allergens; Canada PBiTs；Report - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)；Report - if used as a fragrance or flavor ingredient
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)- 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: 04-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21269
化学と産業
用途と製造
U.S. Production2023: 293,265 lb；2022: 550,000 - <1,000,000 lb；2021: 250,000 - <550,000 lb；2020: 250,000 - <550,000 lb
Consumer UsesIntermediate
Industry UsesIntermediate
IFRA Fragrance Standards
Sclareol
Labd-14-ene-8,13-diol; 1-Naphthalenepropanol,decahydro-alpha-ethenyl-2-hydroxy- alpha,2,5,5,8apentamethyl-, (1R-(1-alpha(R*),2-beta,4a-beta,8a-alpha))-
IFRA_STD_183.pdf
39
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Specification: This material should be used only if it meets the criteria stated in the Standard
Household Products
Cosmetics product ingredient: 1-Naphthalenepropanol, a-ethenyldecahydro- 2-hydroxy-a,2,5,5,8a-pentamethyl-, [1R-[1a(R),2ß,4aß,8aa]]- (Sclareol; [1R-(1alpha)]-alpha-Ethenyldecahydro-2-hydroxy-a,2,5,5,8a-pentamethyl-1-naphthalenepropanol)；Sclareol is a fragrance allergen. Fragrance allergens are hazardous only to individuals who suffer from fragrance allergies. The Cosmetic Fragrance and Flavor Ingredient Right to Know Act of 2020 requires fragrance allergens included in Annex III of the EU Cosmetics Regulation No. 1223/2009 be reported to the California Department of Public Health. Fragrance allergens are only required to be reported if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million).；Reason for Listing: Listed as Persistent, Bioaccumulative, and Inherently Toxic to the environment by the Canadian Environmental Protection Act Environmental Registry Domestic Substances List.；Potential Health Impacts: Bioaccumulation, Environmental Persistence, and Undefined Toxicity；For more information, you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:；https://www.cdph.ca.gov/Programs/CCDPHP/DEODC/OHB/CSCP/Pages/FragranceAllergens.aspx；Product count: 227
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
関連反応
7 件
化合物ノート
読み込み中…