기본 정보
- 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
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
물리화학적 성질
- 녹는점
- -27 ℃ · -27℃
- 끓는 점
- 189 · 189-191 °C
- 밀도
- 1.066 g/mL · 1.066 g/mL at 20 °C(lit.)
- 증기압
- 34 Pa · 34Pa at 20℃
- 굴절률
- 20 · n20/D 1.434
- 인화점
- 176 °F · 176 °F
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 172 g/l · 172g/l 가용성
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 14.2 · 14.20±0.10(Predicted)
- 색상
- 무색의
- 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 규제
GHS 분류
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.
유해성 정보
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%)
안전 및 보호
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.
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
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
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
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
하류 제품
공급사50 곳
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