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Phenylacetylcarbinol

Athanor · official

C9H10O2 · 150.17 g/mol

IUPAC name: (2R)-2-hydroxy-1-phenylpropan-1-one

Also called PAC, L-PAC, 1-hydroxy-1-phenylpropan-2-one, ephedrine precursor, phenacetylcarbinol

Reagents
Open in Athanor
The structure of Phenylacetylcarbinol
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2R)-2-hydroxy-1-phenylpropan-1-one
Synonyms
PAC, L-PAC, 1-hydroxy-1-phenylpropan-2-one
+ 11 more

ephedrine precursor, phenacetylcarbinol, 1-Propanone, 2-hydroxy-1-phenyl-, (2R)-, DTXSID50473023, RefChem:234912, DTXCID60423837, (2R)-2-HYDROXY-1-PHENYLPROPAN-1-ONE, SCHEMBL1093883, (r)-2-hydroxy-1-phenylpropanone, WLVPRARCUSRDNI-SSDOTTSWSA-N, (R)-1-phenyl-2-hydroxypropan-1-one

Molecular formula
C9H10O2
Empirical formula
C9H10O2
Molecular weight
150.17 g/mol
Exact mass
150.06808
CAS number
7326-70-3
PubChem CID
11804935
Canonical SMILES
CC(C(=O)C1=CC=CC=C1)O
Isomeric SMILES
C[C@H](C(=O)C1=CC=CC=C1)O
InChI
InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3/t7-/m1/s1
InChIKey
WLVPRARCUSRDNI-SSDOTTSWSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
11
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.22
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
2
TPSA (Ų)
37.3
Formal charge
0
XLogP3
1.4 PubChem
Complexity
136 PubChem
Stereocenters
1 definedCIP: C2: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C71.98%
  • H6.71%
  • O21.31%

Isotope pattern

100%150.0689.9%151.071152.074

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
1.25 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.83 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.08 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 150.18
  • log P ≤ 5 (Crippen): 1.25
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: RR Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.