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15186-48-8 molecular structure
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(4R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

ChemBase ID: 147614
Molecular Formular: C6H10O3
Molecular Mass: 130.1418
Monoisotopic Mass: 130.06299418
SMILES and InChIs

SMILES:
CC1(OC[C@@H](O1)C=O)C
Canonical SMILES:
O=C[C@H]1COC(O1)(C)C
InChI:
InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/m0/s1
InChIKey:
YSGPYVWACGYQDJ-YFKPBYRVSA-N

Cite this record

CBID:147614 http://www.chembase.cn/molecule-147614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
IUPAC Traditional name
(4R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
Synonyms
(R)-(+)-Glyceraldehyde acetonide
(R)-Isopropylideneglyceraldehyde
NSC 89869
(R)-(+)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
(R)-(+)-2,2-二甲基-1,3-二氧戊环-4-甲醛
CAS Number
15186-48-8
MDL Number
MFCD00269682
PubChem SID
162241801
24868922
PubChem CID
259712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
454486 external link Add to cart Please log in.
Data Source Data ID
PubChem 259712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.989225  H Acceptors
H Donor LogD (pH = 5.5) 0.025068877 
LogD (pH = 7.4) 0.025068767  Log P 0.02506888 
Molar Refractivity 31.6651 cm3 Polarizability 12.574146 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
139 °C(lit.) expand Show data source
Flash Point
143.6 °F expand Show data source
62 °C expand Show data source
Density
1.045 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.454(lit.) expand Show data source
Optical Rotation
[α]22/D +53.8°, c = 2 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C6H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 454486 external link
Packaging
500 mg in glass bottle
Application
Reactant involved in organic reactions including:
• Henry condensation reactions1
• Synthesis of highly functionalized chiral aziridines2
• Olefination of aldehydes3
• C-H oxidations4
• Aldol-type condensations5
• Synthesis of hydrophilic pyrazine dyes for use as exogenous fluorescent tracer agents6
• Hosomi-Sakurai reactions7

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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