Solketal (HCID 7528)

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 Å²
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 · 2 件

Relative density (water = 1): 1.06

1.065 @25 °C

SolubilitySolubility in water: miscible

Flash Point80 °C c.c.

物理化学的性質

融点: -27 ℃ · -27℃
沸点: 189 · 189-191 °C
比重(密度): 1.066 g/mL · 1.066 g/mL at 20 °C(lit.)
蒸気圧: 34 Pa · 34Pa at 20℃
屈折率: 20 · n20/D 1.434
闪点: 176 °F · 176 °F
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: 172 g/l · 172g/l 可溶
外見: 液体
酸解離定数(Pka): 14.2 · 14.20±0.10(Predicted)
色: 無色透明
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

GHS分類

GHS Classification · 5 件

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 · 4 件

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 · 3 件

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.

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 · 3 件

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern

Fragrance Ingredients

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.