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4704-94-3 molecular structure
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2-(hydroxymethyl)propane-1,3-diol

ChemBase ID: 150856
Molecular Formular: C4H10O3
Molecular Mass: 106.1204
Monoisotopic Mass: 106.06299418
SMILES and InChIs

SMILES:
C(C(CO)CO)O
Canonical SMILES:
OCC(CO)CO
InChI:
InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
InChIKey:
SFRDXVJWXWOTEW-UHFFFAOYSA-N

Cite this record

CBID:150856 http://www.chembase.cn/molecule-150856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)propane-1,3-diol
IUPAC Traditional name
2-(hydroxymethyl)propane-1,3-diol
Synonyms
Trimethylolmethane
Tris(hydroxymethyl)methane
2-Hydroxymethyl-1,3-propanediol
2-羟甲基-1,3-丙二醇
CAS Number
4704-94-3
EC Number
225-187-8
MDL Number
MFCD00192217
Beilstein Number
1733340
PubChem SID
24864530
162245016
24879684
PubChem CID
78432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.849686  H Acceptors
H Donor LogD (pH = 5.5) -1.8449953 
LogD (pH = 7.4) -1.8449953  Log P -1.8449953 
Molar Refractivity 25.4033 cm3 Polarizability 10.040576 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-68 °C (dec.)(lit.) expand Show data source
64-68 °C expand Show data source
Flash Point
192.2 °F expand Show data source
89 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
HC(CH2OH)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 393657 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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