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111-29-5 molecular structure
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pentane-1,5-diol

ChemBase ID: 106220
Molecular Formular: C5H12O2
Molecular Mass: 104.14758
Monoisotopic Mass: 104.08372962
SMILES and InChIs

SMILES:
OCCCCCO
Canonical SMILES:
OCCCCCO
InChI:
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKey:
ALQSHHUCVQOPAS-UHFFFAOYSA-N

Cite this record

CBID:106220 http://www.chembase.cn/molecule-106220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentane-1,5-diol
IUPAC Traditional name
1,5-pentanediol
Synonyms
1,5-Pentanediol
Pentylene glycol
Pentamethylene glycol
1,5-Dihydroxypentane
1,5-Pentanediol
Pentane-1,5-diol
1,5-PENTANEDIOL, CERTIFIED GRADE
1,5 Pentanediol
五亚甲基二醇
1,5-戊二醇
CAS Number
111-29-5
EC Number
203-854-4
MDL Number
MFCD00002978
Beilstein Number
1560130
Merck Index
147117
PubChem SID
24887075
162087288
24898868
PubChem CID
8105
CHEMBL
448289
Chemspider ID
13839441
Wikipedia Title
1,5-Pentanediol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843893  H Acceptors
H Donor LogD (pH = 5.5) -0.18678802 
LogD (pH = 7.4) -0.18678801  Log P -0.18678801 
Molar Refractivity 28.6646 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)
Solubility
Miscible in water expand Show data source
Melting Point
-16°C expand Show data source
-18°C expand Show data source
Boiling Point
241-242°C expand Show data source
242 °C(lit.) expand Show data source
242°C expand Show data source
Flash Point
129°C(264°F) expand Show data source
136 °C expand Show data source
276.8 °F expand Show data source
Auto Ignition Point
635 °F expand Show data source
Density
0.992 expand Show data source
0.994 g/mL at 25 °C expand Show data source
0.994 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4500 expand Show data source
n20/D 1.450 expand Show data source
n20/D 1.450(lit.) expand Show data source
Vapor Pressure
<0.01 mmHg ( 20 °C) expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
SA0480000 expand Show data source
European Hazard Symbols
X 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
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
23-26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source
Explode Limits
13.2 % expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HO(CH2)5OH expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P7703 external link
Packaging
1 kg in poly bottle
100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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