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10305-38-1 molecular structure
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3-(hexyloxy)propane-1,2-diol

ChemBase ID: 90412
Molecular Formular: C9H20O3
Molecular Mass: 176.2533
Monoisotopic Mass: 176.1412445
SMILES and InChIs

SMILES:
O(CCCCCC)CC(CO)O
Canonical SMILES:
CCCCCCOCC(CO)O
InChI:
InChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3
InChIKey:
MQVMITUCTLYRNV-UHFFFAOYSA-N

Cite this record

CBID:90412 http://www.chembase.cn/molecule-90412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hexyloxy)propane-1,2-diol
IUPAC Traditional name
1,2-propanediol, 3-hexyloxy-
Synonyms
3-(Hexyloxy)propylene glycol
3-(Hexyloxy)propane-1,2-diol
CAS Number
10305-38-1
MDL Number
MFCD00167017
PubChem SID
162077222
PubChem CID
11229094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR60038 external link Add to cart Please log in.
Data Source Data ID
PubChem 11229094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.641532  H Acceptors
H Donor LogD (pH = 5.5) 1.0171489 
LogD (pH = 7.4) 1.0171486  Log P 1.0171489 
Molar Refractivity 48.3429 cm3 Polarizability 19.248354 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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