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116747-80-9 molecular structure
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4-(3-hydroxypropyl)-4-nitroheptane-1,7-diol

ChemBase ID: 150577
Molecular Formular: C10H21NO5
Molecular Mass: 235.27744
Monoisotopic Mass: 235.14197278
SMILES and InChIs

SMILES:
C(CC(CCCO)(CCCO)[N+](=O)[O-])CO
Canonical SMILES:
OCCCC([N+](=O)[O-])(CCCO)CCCO
InChI:
InChI=1S/C10H21NO5/c12-7-1-4-10(11(15)16,5-2-8-13)6-3-9-14/h12-14H,1-9H2
InChIKey:
WQOWCQQAYGOQNI-UHFFFAOYSA-N

Cite this record

CBID:150577 http://www.chembase.cn/molecule-150577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-hydroxypropyl)-4-nitroheptane-1,7-diol
IUPAC Traditional name
4-(3-hydroxypropyl)-4-nitroheptane-1,7-diol
Synonyms
4-(3-Hydroxypropyl)-4-nitro-1,7-heptanediol
Nitromethanetrispropanol
甲硝基三丙醇
CAS Number
116747-80-9
MDL Number
MFCD00134195
PubChem SID
24862232
162244738
PubChem CID
5069405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
361534 external link Add to cart Please log in.
Data Source Data ID
PubChem 5069405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.493165  H Acceptors
H Donor LogD (pH = 5.5) -0.33526838 
LogD (pH = 7.4) -0.33526838  Log P -0.33526838 
Molar Refractivity 59.5543 cm3 Polarizability 23.024899 Å3
Polar Surface Area 106.51 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-65 °C(lit.) 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
Linear Formula
O2NC(CH2CH2CH2OH)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 361534 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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