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31087-44-2 molecular structure
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(2R)-pentan-2-ol

ChemBase ID: 148897
Molecular Formular: C5H12O
Molecular Mass: 88.14818
Monoisotopic Mass: 88.088815
SMILES and InChIs

SMILES:
CCC[C@@H](C)O
Canonical SMILES:
CCC[C@H](O)C
InChI:
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
InChIKey:
JYVLIDXNZAXMDK-RXMQYKEDSA-N

Cite this record

CBID:148897 http://www.chembase.cn/molecule-148897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-pentan-2-ol
IUPAC Traditional name
(2R)-pentan-2-ol
Synonyms
(R)-(-)-2-Pentanol
(R)-(-)-2-戊醇
CAS Number
31087-44-2
MDL Number
MFCD00065953
Beilstein Number
4652311
PubChem SID
162243069
24859869
PubChem CID
7014876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7014876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.803022  H Acceptors
H Donor LogD (pH = 5.5) 1.2218969 
LogD (pH = 7.4) 1.221897  Log P 1.221897 
Molar Refractivity 26.5537 cm3 Polarizability 10.557932 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
119-120 °C(lit.) expand Show data source
Flash Point
34 °C expand Show data source
93.2 °F expand Show data source
Auto Ignition Point
657 °F expand Show data source
Density
0.809 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.406(lit.) expand Show data source
n20/D 1.407 expand Show data source
Vapor Density
3 (vs air) expand Show data source
Optical Rotation
[α]20/D -13±1°, neat expand Show data source
[α]25/D -13°, neat expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1105 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
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-20-37-66 expand Show data source
Safety Statements
46 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Explode Limits
9 % expand Show data source
GHS Hazard statements
H226-H332-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1105 3/PG 3 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Optical Purity
enantiomeric ratio: ≥95:5 (GC) expand Show data source
Linear Formula
CH3CH2CH2CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 330523 external link
Packaging
500 mg in glass bottle
Sigma Aldrich - 76940 external link
Other Notes
This chiral alcohol and its derivatives are used as reference substances in many asymmetric reactions, e.g.1,2,3; Synthesis of the stereochemically pure bromide4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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