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100-79-8 molecular structure
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(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

ChemBase ID: 103528
Molecular Formular: C6H12O3
Molecular Mass: 132.15768
Monoisotopic Mass: 132.07864424
SMILES and InChIs

SMILES:
CC1(C)OCC(CO)O1
Canonical SMILES:
OCC1COC(O1)(C)C
InChI:
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
InChIKey:
RNVYQYLELCKWAN-UHFFFAOYSA-N

Cite this record

CBID:103528 http://www.chembase.cn/molecule-103528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
IUPAC Traditional name
solketal
Synonyms
1,2-Isopropylidene-rac-glycerol
(±)-2,2-Dimethyl-1,3-dioxolane-4-methanol
(±)-2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane
Solketal
DL-1,2-Isopropylideneglycerol
Isopropylidene glycerol
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
(+/-)-2,2-Dimethyl-1,3-dioxolane-4-methanol
(+/-)-2,3-O-Isopropylideneglycerol
Solketal
2,2-Dimethyl-1,3-dioxolane-4-methanol
DL-1,2-Isopropylideneglycerol
2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane
SOLKETAL
DL-α,β-Isopropylideneglycerol
(±)-2,2-二甲基-1,3-二氧戊环-4-甲醇
(±)-2,2-二甲基-4-羟甲基-1,3-二氧戊环
丙酮缩甘油?
DL-1,2-异亚丙基甘油
2,2-二甲基-1,3-二氧戊环-4-甲醇
DL-α,β-异亚丙基甘油
CAS Number
100-79-8
EC Number
202-888-7
MDL Number
MFCD00063238
Beilstein Number
104465
Merck Index
145213
PubChem SID
24881511
162090864
24847503
PubChem CID
7528
Chemspider ID
7247
Wikipedia Title
Solketal

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.596533  H Acceptors
H Donor LogD (pH = 5.5) -0.13658941 
LogD (pH = 7.4) -0.13658944  Log P -0.13658941 
Molar Refractivity 32.7231 cm3 Polarizability 13.110614 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Miscible in water expand Show data source
Melting Point
-27°C expand Show data source
58 - 61°C expand Show data source
Boiling Point
188-189 °C(lit.) expand Show data source
188-189 oC expand Show data source
188-190°C expand Show data source
189-191 °C expand Show data source
Flash Point
194 °F expand Show data source
80 oC expand Show data source
80°C(176°F) expand Show data source
90 °C expand Show data source
Density
1.063 g/mL at 25 °C(lit.) expand Show data source
1.064 expand Show data source
1.066 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4340 expand Show data source
n20/D 1.434 expand Show data source
n20/D 1.434(lit.) expand Show data source
Hydrophobicity(logP)
0.252 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
JI0400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
R:36 expand Show data source
Safety Statements
S:26 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H12O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152065 external link
Acetone ketal of glycerine
Purity: ≥97%
Sigma Aldrich - 122696 external link
Packaging
100, 500 g in glass bottle
3 kg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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