2,2-ジメチル-1,3-ジオキソラン-4-メタノール
Solketal
基本情報
- CAS
100-79-8- 標準SMILES
CC1(C)OCC(CO)O1- InChIKey
RNVYQYLELCKWAN-UHFFFAOYSA-N- 分子式
- C6H12O3
- 平均分子量
- 132.16 g/mol
- 単同位体質量
- 132.07864424
概要
RN given refers to parent cpd; structure
名称と識別子
- 優先名称
- Solketal
- IUPAC
- (2,2-dimethyl-1,3-dioxolan-4-yl)methanol
- 現地名
- 2,2-ジメチル-1,3-ジオキソラン-4-メタノール
- 英語名
- 2,2-Dimethyl-1,3-dioxolane-4-methanol
- 分子式
- C6H12O3
- 分子量
- 132.16
名称と別名
Solketal100-79-82,2-Dimethyl-1,3-dioxolane-4-methanolGlycerolacetoneGlycerol dimethylketalDioxolanIsopropylidene glycerolGlycerol acetonide2,3-Isopropylideneglycerol1,3-Dioxolane-4-methanol, 2,2-dimethyl-Acetone monoglycerol ketalAcetone glycerol
名称をさらに表示
2,2-ジメチル-1,3-ジオキソラン-4-メタノールグリセロールアセトンアセトングリセロール2,2-ジメチル-1,3-ジオキソラン-5-メタノール1,2-イソプロピリデングリセロール1-O,2-O-イソプロピリデン-sn-グリセロールソルケタール2,2-ジメチル-4-ヒドロキシメチル-1,3-ジオキソラングリセロールジメチルケタール1-O,2-O-イソプロピリデングリセロール1,2-グリセリンアセトンケタールイソプロピリデングリセロール2-O,3-O-イソプロピリデン-sn-グリセロール2,2-ジメチル-1,3-ジオキソラン-4-メタノール ソルケタール1,2-イソプロピリデングリコールアセトングリセリンケタールDL-1,2-イソプロピリデングリセロールソルケタール, 97%ISOPROPYLIDENEGLYCEROLisopropylideneglycerolacetonideGIEAUGEOISOPROPYLIDENGLYCEROLAcetone glycerol ketal
Glycerinisopropylidene ether2,3-O-Isopropylideneglycerol2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolaneAcetone, cyclic (hydroxymethyl)ethylene acetal3XK098O8ZWNSC-59720DTXSID90218452,3-Isopropylidene-sn-glycerol
データベース識別子
- CAS
100-79-8- PubChem CID
- 7528
- DTXSID
DTXSID9021845- ChEMBL
CHEMBL3342436- UNII
- 3XK098O8ZW
- EC Number
- 202-888-7
- Nikkaji
- J20.693H
物性
構造計算による物性
- XLogP
- -0.2
- 極性表面積
- 38.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 100
実験および物理化学的性質
Chemical ClassesIndustrial compound
SolventsSolvents -> Other Solvents
FragrancesFragrance Ingredient (1,3-Dioxolane-4-methanol, 2,2-dimethyl) -> IFRA transparency List
Density
Relative density (water = 1): 1.06
1.065 @25 °C
SolubilitySolubility in water: miscible
Flash Point80 °C c.c.
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
Boiling Point
188-189 °C
75 °C @760 [mm Hg]
Melting Point-26.4 °C
Vapor DensityRelative vapor density (air = 1): 4.6
Vapor Pressure
107.0 [mmHg]
70 [mm Hg] @20 °C
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
物理化学的性質
- 融点
- -27 ℃ · -27℃
- 沸点
- 188 to · 188 to 189 °C (370 to 372 °F; 461 to 462 K)
- 比重(密度)
- 1.063 g/mL · 1.063 g/mL at 25 °C
- 蒸気圧
- 34 Pa · 34Pa at 20℃
- 屈折率
- 1.43 · 1.43
- 闪点
- 80 °C · 80 °C (176 °F; 353 K)
- 貯蔵温度
- 2 · Sealed in dry,2-8°C
- 溶解性
- 172 g/l · 172g/l 可溶
- 酸解離定数(Pka)
- 14.2 · 14.20±0.10(Predicted)
- 外見
- clear liquid
- 色
- colorless
- PH
- 4 · 4.0-7.5 (H2O)
- 水溶解度
- 混和性
- Merck
- 14 · 14,5213
- BRN
- 104465 · 104465
- 化粧品成分の機能
- ヘアコンディショニング
- InChI
- 1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
- InChIKey
- RNVYQYLELCKWAN-UHFFFAOYSA-N
- SMILES
- CC1(C)OCC(CO)O1
- LogP
- 0.3 at · 0.3 at 20℃
- CAS データベース
- 100 · 100-79-8(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,3-Dioxolane-4-methanol, 2,2-dimethyl-(100-79-8)
- EPAの化学物質情報
- 1 · 1,3-Dioxolane-4-methanol, 2,2-dimethyl- (100-79-8)
化学的性質
化学的特性clear colourless liquid
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 2% (7 of 353) of reports.
Warning
H315 (14.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 353 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1,3-Dioxolane-4-methanol, 2,2-dimethyl-
1,3-Dioxolane-4-methanol, 2,2-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Dioxolane-4-methanol, 2,2-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: 24-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12258
Isopropylidene glycerol: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsCombustible. Above 80 °C explosive vapour/air mixtures may be formed.
Hazards SummaryAn eye irritant; Causes change in heart rate and blood pressure in intravenous lethal-dose studies of rats and rabbits; [RTECS] An eye irritant; [ICSC] May cause irritation; [Alfa Aesar MSDS] See 1,3-Dioxolane.
EPA Safer ChemicalChemical: 2,2-dimethyl-1,3-Dioxolane-4-methanol
Chemical DangersReacts with oxidants.
Hazard Classes and CategoriesSkin Irrit. 2 (14.7%)
安全と保護具
Fire FightingUse water spray, alcohol-resistant foam, carbon dioxide.
First Aid Measures
Remove contaminated clothes. Rinse skin with plenty of water or shower.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Do NOT induce vomiting.
Safe StorageSeparated from strong oxidants. Ventilation along the floor.
Spillage DisposalCollect leaking and spilled liquid in sealable containers as far as possible. Wash away remainder with plenty of water.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. Above 80 °C use a closed system and ventilation.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT GENERATION OF MISTS!
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureThe substance is irritating to the eyes.
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation of its aerosol.
Signs and SymptomsRedness.
ICSC Environmental DataEnvironmental effects from the substance have not been investigated adequately.
安全データ
- F
- 10
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- JI0400000
- 毒性
- LD50 in rats (g/kg): 7 orally; 3 i.p. (Perez)
- hs_code
- 29329970
- risk_code
- 36/37/38
- 化審法
- (2)-2476, (5)-3554
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 23-24/25-36-26
- Hazard Classifications
- Eye Irrit. 2Repr. 2
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
UsesUsed as solvent, plasticizer, and pharmaceutical aid (solubilizing and suspending agent); [Merck Index]
U.S. Production2023: 25,000,000 - <40,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 27 consumer products that contain 2,2-Dimethyl-1,3-dioxolane-4-methanol in the following categories is provided:
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
Fragrance Ingredients
General Manufacturing Information
Plastics Material and Resin Manufacturing
1,3-Dioxolane-4-methanol, 2,2-dimethyl-: ACTIVE
応用分野
使用Solketal is useful for synthesis of mono-, di- and triglycerides. It is used as the starting reagent for synthesis of tulipaline derivatives. It acts as a fuel additive in gasoline. It is an inhibitor of Methyl ethyl ketone .
一般的な説明DL-1,2-Isopropylideneglycerol undergoes effective isopropylidenation and deprotection reaction catalyzed by phosphotungstic acid.
上流・下流製品情報
上流原料
下流製品
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