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505-95-3 molecular structure
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12-hydroxydodecanoic acid

ChemBase ID: 3358
Molecular Formular: C12H24O3
Molecular Mass: 216.31716
Monoisotopic Mass: 216.17254463
SMILES and InChIs

SMILES:
C(CCCCCCCCCCC(=O)O)O
Canonical SMILES:
OCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
InChIKey:
ZDHCZVWCTKTBRY-UHFFFAOYSA-N

Cite this record

CBID:3358 http://www.chembase.cn/molecule-3358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-hydroxydodecanoic acid
IUPAC Traditional name
12-hydroxydodecanoic acid
Synonyms
12-Hydroxylauric acid
12-Hydroxydodecanoic acid
12-Hydroxydodecanoic Acid
12-羟基月桂酸
12-羟基十二酸
CAS Number
505-95-3
EC Number
208-025-0
MDL Number
MFCD00002739
Beilstein Number
1238370
PubChem SID
160966799
24879159
24851879
46507831
PubChem CID
79034

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 2.385824 
LogD (pH = 7.4) 0.62668896  Log P 3.0416296 
Molar Refractivity 60.6083 cm3 Polarizability 23.966352 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
Log P 3.5  LOG S -3.0 
Solubility (Water) 2.14e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-88 °C expand Show data source
85-88 °C(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (T) expand Show data source
95+% 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)11COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157430 external link
Purity: 97%+
Off-white powder
DrugBank - DB03704 external link
Drug information: experimental
Sigma Aldrich - 198781 external link
Packaging
1, 5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 198781.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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