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95-96-5 molecular structure
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3,6-dimethyl-1,4-dioxane-2,5-dione

ChemBase ID: 145476
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
CC1C(=O)OC(C(=O)O1)C
Canonical SMILES:
CC1OC(=O)C(OC1=O)C
InChI:
InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3
InChIKey:
JJTUDXZGHPGLLC-UHFFFAOYSA-N

Cite this record

CBID:145476 http://www.chembase.cn/molecule-145476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dimethyl-1,4-dioxane-2,5-dione
IUPAC Traditional name
lactide
Synonyms
Lactide
3,6-Dimethyl-1,4-dioxane-2,5-dione
(+/-)-3,6-Dimethyl-1,4-dioxane-2,5-dione
DL-Lactide
丙交酯
3,6-二甲基-1,4-二氧杂环己烷-2,5-二酮
DL-丙交酯
CAS Number
95-96-5
EC Number
202-468-3
MDL Number
MFCD00011685
Beilstein Number
82121
PubChem SID
162239681
24858300
PubChem CID
7272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.3852832 
LogD (pH = 7.4) 0.3852832  Log P 0.3852832 
Molar Refractivity 30.6952 cm3 Polarizability 12.73627 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116-119 °C expand Show data source
122-126°C expand Show data source
Boiling Point
138-142°C/8mm expand Show data source
142 °C/8 mmHg(lit.) expand Show data source
Flash Point
180°C(356°F) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
JH1100000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H319-H335-H313 expand Show data source
GHS Precautionary statements
P261-P280-P305+P351+P338-P304+P340-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C6H8O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 303143 external link
Application
Enzymatic alcoholysis of this racemic lactide catalyzed by commercial Novozym® 435 produces both alkyl (R)-lactates and alkyl (S,S)-lactyllactates in good yield and high enantiopurity.1
Packaging
100 g in poly bottle
25 g in glass bottle
Legal Information
Novozym is a registered trademark of Novozymes A/S

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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