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솔케탈

Solketal

HCID 7528
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
100-79-8
표준 SMILES
CC1(C)OCC(CO)O1
InChIKey
RNVYQYLELCKWAN-UHFFFAOYSA-N
분자식
C6H12O3
평균 분자량
132.16 g/mol
단동위원소 질량
132.07864424

개요

RN given refers to parent cpd; structure

이름 및 식별자

우선 이름
Solketal
IUPAC
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
현지명
솔케탈
영어명
2,2-Dimethyl-1,3-dioxolane-4-methanol
분자식
C6H12O3
분자량
132.16

이름 및 동의어

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
이름 더 보기
솔케탈아이소프로필리덴글리세롤아이소프로필리덴글리세롤(2,2-다이메틸-1,3-다이옥솔란-4-일)메탄올2,2-다이메틸-1,3-다이옥솔란-4-일메탄올2,2-다이메틸-1,3-다이옥솔레인-4-메탄올4-하이드록시메틸-2,2-다이메틸-1,3-다이옥솔란글리세롤 다이메틸케톤글리세린 아세톤 케탈아세톤 글리세롤아이소프로필리덴 글리세롤ISOPROPYLIDENEGLYCEROLisopropylideneglycerolacetonideGIEAUGEOISOPROPYLIDENGLYCEROLAcetone glycerol ketal
Glycerinisopropylidene ether2,3-O-Isopropylideneglycerol2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolaneAcetone, cyclic (hydroxymethyl)ethylene acetal3XK098O8ZWNSC-59720DTXSID90218452,3-Isopropylidene-sn-glycerol

데이터베이스 식별자

CAS
100-79-8
PubChem CID
7528
DTXSID
DTXSID9021845
ChEMBL
CHEMBL3342436
UNII
3XK098O8ZW
EC Number
202-888-7
Nikkaji
J20.693H

물성

구조 계산 물성

XLogP
-0.2
극성 표면적
38.7 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
9
형식 전하
0
복잡도
100

실험 및 물리화학적 성질

Chemical ClassesIndustrial compound
SolventsSolvents -> Other Solvents
FragrancesFragrance Ingredient (1,3-Dioxolane-4-methanol, 2,2-dimethyl) -> IFRA transparency List
Density · 2건

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 · 2건

188-189 °C

75 °C @760 [mm Hg]

Melting Point-26.4 °C
Vapor DensityRelative vapor density (air = 1): 4.6
Vapor Pressure · 2건

107.0 [mmHg]

70 [mm Hg] @20 °C

Food Contact Substances

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 4건

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%)

화학 및 산업

용도 및 제조

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 · 3건

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 · 2건

Plastics Material and Resin Manufacturing

1,3-Dioxolane-4-methanol, 2,2-dimethyl-: ACTIVE

응용 분야

용도Solketal 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 .

일반 설명DL-1,2-Isopropylideneglycerol undergoes effective isopropylidenation and deprotection reaction catalyzed by phosphotungstic acid.

상·하류 제품 정보

상류 원료

글리세린시안화수소

관련 반응

239건
반응 기록 만들기
HRID 1249 반응식
HRID 1249반응물로uspto-grants-1998_03
HRID 31680 반응식
HRID 31680반응물로uspto-grants-2008_09
HRID 34839 반응식
HRID 34839반응물로uspto-grants-1988_08
HRID 34845 반응식
HRID 34845반응물로uspto-grants-1988_08
HRID 37262 반응식
HRID 37262반응물로uspto-grants-1995_05
HRID 37993 반응식
HRID 37993반응물로uspto-grants-2013_09
HRID 41818 반응식
HRID 41818반응물로uspto-grants-2013_09
HRID 55136 반응식
HRID 55136반응물로uspto-grants-1997_04
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화합물 노트

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· 2건

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications

물리화학적 성질

녹는점
-27 ℃ · -27℃
끓는 점
188 to · 188 to 189 °C (370 to 372 °F; 461 to 462 K)
밀도
1.063 g/mL · 1.063 g/mL at 25 °C
증기압
34 Pa · 34Pa at 20℃
굴절률
1.43 · 1.43
인화점
80 °C · 80 °C (176 °F; 353 K)
저장 조건
2 · Sealed in dry,2-8°C
용해도
172 g/l · 172g/l 가용성
산도 계수 (pKa)
14.2 · 14.20±0.10(Predicted)
물리적 상태
clear liquid
색상
colorless
수소이온지수(pH)
4 · 4.0-7.5 (H2O)
수용성
혼용 가능
Merck
14 · 14,5213
BRN
104465 · 104465
화장품 원료 기능
헤어 컨디셔닝
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℃
NIST
1 · 1,3-Dioxolane-4-methanol, 2,2-dimethyl-(100-79-8)
EPA
1 · 1,3-Dioxolane-4-methanol, 2,2-dimethyl- (100-79-8)

화학적 성질

clear colourless liquid

안전 및 보호

Fire FightingUse water spray, alcohol-resistant foam, carbon dioxide.
First Aid Measures · 3건

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.

독성 정보

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.

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
JI0400000
독성
LD50 in rats (g/kg): 7 orally; 3 i.p. (Perez)
HS 번호
29329970
risk_code
36/37/38
hazard_code
Xi
safety_code
23-24/25-36-26
기존화학 물질
KE-11341
F 고인화성물질
10
Hazard Classifications
Eye Irrit. 2Repr. 2
스토리지 클래스
10 - Combustible liquids

하류 제품

2,3-Dihydroxypropyl methacrylateBenzyl glycidyl ether3-Ethoxy-1,2-propanediol2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonateDropropizine1,3-Dioxan-5-ol, 2,2-dimethyl-4-[(2,3-에폭시프로폭시)메틸]-2,2-디메틸-1,3-디옥소란(R)-4-벤질록시메틸-2,2-디메틸-1,3-디옥솔란SELACHYL알코올(2,2-디메틸-[1,3]-DIOXOLAN-4-YL)-메틸아민3-Bromo-1,2-propanediol4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane1,3-디옥솔란-4-카르복실산,2,2-디메틸-,메틸에스테르(9CI)