CAS 13807-91-5 1-(Benzyloxy)propan-2-ol (HCID 295955)

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Basic information

CAS: 13807-91-5
Standard SMILES: CC(O)COCc1ccccc1
InChIKey: KJBPYIUAQLPHJG-UHFFFAOYSA-N
Molecular formula: C10H14O2
Average molar mass: 166.22 g/mol
Monoisotopic mass: 166.09937969

Names & identifiers

Preferred name: 1-(Benzyloxy)propan-2-ol
IUPAC: 1-phenylmethoxypropan-2-ol
English name: 1-Benzyloxy-2-propanol
Molecular formula: C10H14O2
Molecular weight: 166.22

Names & synonyms

1-(benzyloxy)propan-2-olRefChem:427121654-400-013807-91-51-benzyloxy-2-propanol2-Propanol, 1-(phenylmethoxy)-1-phenylmethoxypropan-2-ol3-(Benzyloxy)-2-propanol2-Propanol, 1-(benzyloxy)-1-(Benzyloxy)-2-propanolMFCD00085681NSC-165612

Show more names

3-(Benzyloxy)-2-propanol; NSC 165612NSC1656122-PROPANOL,1-(PHENYLMETHOXY)-1-benzyloxypropan-2-olLGW7AY5MHK3-Benzyloxypropan-2-ol1-benzyloxy-propan-2-ol3-(benzyloxy)propan-2-ol

Database identifiers

CAS: 13807-91-5
PubChem CID: 295955
DTXSID: DTXSID601347588
UNII: LGW7AY5MHK
EC Number: 654-400-0
Nikkaji: J100.232E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 108

Physicochemical properties

Boiling point: 128 °C · 128 °C(Press: 12 Torr)
Density: 1.042 · 1.042±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Chloroform, Methanol
form: Oil
pka: 14.46 · 14.46±0.20(Predicted)
color: Colorless
InChI: InChI=1S/C10H14O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKey: KJBPYIUAQLPHJG-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)C(O)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338