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85514-85-8 molecular structure
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(2S)-dodecane-1,2-diol

ChemBase ID: 150034
Molecular Formular: C12H26O2
Molecular Mass: 202.33364
Monoisotopic Mass: 202.19328007
SMILES and InChIs

SMILES:
CCCCCCCCCC[C@@H](CO)O
Canonical SMILES:
CCCCCCCCCC[C@@H](CO)O
InChI:
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3/t12-/m0/s1
InChIKey:
ZITKDVFRMRXIJQ-LBPRGKRZSA-N

Cite this record

CBID:150034 http://www.chembase.cn/molecule-150034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-dodecane-1,2-diol
IUPAC Traditional name
(2S)-dodecane-1,2-diol
Synonyms
(S)-(-)-1,2-Dodecanediol
(S)-(-)-1,2-十二烷二醇
CAS Number
85514-85-8
MDL Number
MFCD00798314
PubChem SID
162244196
24871816
PubChem CID
2733663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
482226 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.269168  H Acceptors
H Donor LogD (pH = 5.5) 3.2869678 
LogD (pH = 7.4) 3.2869675  Log P 3.2869678 
Molar Refractivity 60.3044 cm3 Polarizability 24.070908 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-72 °C(lit.) expand Show data source
Optical Rotation
[α]22/D -13°, c = 2.5 in ethanol expand Show data source
MSDS Link
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
99% expand Show data source
Linear Formula
CH3(CH2)9CH(OH)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 482226 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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