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4799-67-1 molecular structure
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3-(benzyloxy)propane-1,2-diol

ChemBase ID: 91795
Molecular Formular: C10H14O3
Molecular Mass: 182.21636
Monoisotopic Mass: 182.09429431
SMILES and InChIs

SMILES:
O(Cc1ccccc1)CC(CO)O
Canonical SMILES:
OCC(COCc1ccccc1)O
InChI:
InChI=1S/C10H14O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKey:
LWCIBYRXSHRIAP-UHFFFAOYSA-N

Cite this record

CBID:91795 http://www.chembase.cn/molecule-91795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzyloxy)propane-1,2-diol
IUPAC Traditional name
1,2-propanediol, 3-benzyloxy-
Synonyms
1-Benzylglycerol
3-(Benzyloxy)-1,2-dihydroxypropane
3-(Benzyloxy)propane-1,2-diol
(±)-1-Benzylglycerol
(±)-Glycerol 1-benzyl ether
(±)-3-Benzyloxy-1,2-propanediol
3-(Phenylmethoxy)-1,2-propanediol
(RS)-3-(Benzyloxy)-1,2-propanediol
NSC 74241
1-Benzylglycerol, 95%
1-O-Benzyl-rac-glycerol
DL-α-O-Benzylglycerol
3-Benzyloxy-propane-1,2-diol
(±)-1-苄基甘油
(±)-甘油 1-苄醚
(±)-3-苄氧基-1,2-丙二醇
CAS Number
4799-67-1
EC Number
225-358-7
MDL Number
MFCD00016633
Beilstein Number
3199937
PubChem SID
24848324
162078493
24891818
PubChem CID
98072

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.640775  H Acceptors
H Donor LogD (pH = 5.5) 0.5285856 
LogD (pH = 7.4) 0.5285854  Log P 0.5285856 
Molar Refractivity 49.8799 cm3 Polarizability 19.622992 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
White Semi Solid expand Show data source
Boiling Point
140-145°C expand Show data source
140-145°C/1 mm expand Show data source
Density
1.140 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.533 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
TY3180000 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 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
≥98% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2OCH2CHOHCH2OH expand Show data source
Empirical Formula (Hill Notation)
C10H14O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 13742 external link
Packaging
10 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Liu, J., et al.: Neuropharmacol., 54, 1 (2007)
  • • Huber, V., et al.: Bioorg. Med. Chem., 17, 411 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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