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6033-24-5 molecular structure
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(2R)-heptan-2-ol

ChemBase ID: 151131
Molecular Formular: C7H16O
Molecular Mass: 116.20134
Monoisotopic Mass: 116.12011513
SMILES and InChIs

SMILES:
CCCCC[C@@H](C)O
Canonical SMILES:
CCCCC[C@H](O)C
InChI:
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1
InChIKey:
CETWDUZRCINIHU-SSDOTTSWSA-N

Cite this record

CBID:151131 http://www.chembase.cn/molecule-151131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-heptan-2-ol
IUPAC Traditional name
(2R)-heptan-2-ol
Synonyms
(R)-(-)-2-Heptanol
(R)-(-)-2-庚醇
CAS Number
6033-24-5
MDL Number
MFCD00065956
Beilstein Number
1719090
PubChem SID
162245289
24865588
24846030
PubChem CID
6992611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6992611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.683062  H Acceptors
H Donor LogD (pH = 5.5) 2.1110344 
LogD (pH = 7.4) 2.1110344  Log P 2.1110344 
Molar Refractivity 35.7557 cm3 Polarizability 14.24668 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
74-75 °C/23 mmHg(lit.) expand Show data source
Flash Point
147.2 °F expand Show data source
64 °C expand Show data source
Density
0.818 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.419(lit.) expand Show data source
Optical Rotation
[α]20/D -9.5±0.5°, neat(lit.) expand Show data source
[α]20/D -9.5°, neat expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
21-37/38-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H312-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 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
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Optical Purity
enantiomeric ratio: >99:1 (GC) expand Show data source
Linear Formula
CH3(CH2)4CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 408697 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 07225 external link
Application
Used in resolving the diastereoisomeric mixture of a key intermediate in the synthesis of strong vasopressin V2 receptor agonist.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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