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625-69-4 molecular structure
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pentane-2,4-diol

ChemBase ID: 74444
Molecular Formular: C5H12O2
Molecular Mass: 104.14758
Monoisotopic Mass: 104.08372962
SMILES and InChIs

SMILES:
OC(CC(C)O)C
Canonical SMILES:
CC(CC(O)C)O
InChI:
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
InChIKey:
GTCCGKPBSJZVRZ-UHFFFAOYSA-N

Cite this record

CBID:74444 http://www.chembase.cn/molecule-74444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentane-2,4-diol
IUPAC Traditional name
2,4-pentanediol
Synonyms
2,4-Pentanediol
2,4-Pentanediol
2,4-Pentanediol, (±) + meso
2,4-戊二醇
2,4-戊二醇,(+/-) + meso
CAS Number
625-69-4
EC Number
210-907-5
MDL Number
MFCD00004549
Beilstein Number
969186
PubChem SID
162039363
24849587
PubChem CID
12262

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.279934  H Acceptors
H Donor LogD (pH = 5.5) -0.31556928 
LogD (pH = 7.4) -0.3155693  Log P -0.31556928 
Molar Refractivity 28.2566 cm3 Polarizability 11.190113 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
200-201°C expand Show data source
201-202 °C(lit.) expand Show data source
Flash Point
101 °C expand Show data source
101°C(213°F) expand Show data source
213.8 °F expand Show data source
Density
0.95 g/mL at 25 °C(lit.) expand Show data source
0.955 expand Show data source
Refractive Index
1.4350 expand Show data source
n20/D 1.435(lit.) expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
SA0490000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH(OH)CH2CH(OH)CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217301 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 156019 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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