Basic information
- CAS
1445-91-6- Standard SMILES
C[C@H](O)c1ccccc1- InChIKey
WAPNOHKVXSQRPX-ZETCQYMHSA-N- Molecular formula
- C8H10O
- Average molar mass
- 122.16 g/mol
- Monoisotopic mass
- 122.07316494
Overview
(S)-1-phenylethanol is the (S)-enantiomer of 1-phenylethanol. It has a role as a mouse metabolite. It is an enantiomer of a (R)-1-phenylethanol.
Names & identifiers
- Preferred name
- 1-Phenylethanol, (S)-
- IUPAC
- (1S)-1-phenylethanol
- English name
- (S)-(-)-1-PHENYLETHANOL
- Molecular formula
- C8H10O
- Molecular weight
- 122.16
Names & synonyms
(S)-1-Phenylethanol1445-91-6(S)-(-)-1-Phenylethanol(1S)-1-phenylethanol1-Phenylethanol, (S)-(S)-alpha-methylbenzenemethanol(S)-1-Phenethyl alcohol2MIC4QLY2XBenzenemethanol, .alpha.-methyl-, (.alpha.S)-(-)-1-phenylethanol(S)-(-)-sec-Phenethyl Alcohol(-)-sec-phenethyl alcohol
Show more names
(S)-1-phenylethan-1-ol(S)-(-)-PHENYLETHANOL(1S)-1-phenylethan-1-ol(±)-1-phenylethanolCgH1oOSodium 3-((3l-1-Phenylethanol.(S)-styralyl alcohol
Benzenemethanol, alpha-methyl-, (S)-Benzenemethanol, .alpha.-methyl-, (S)-(S)-PHENYLMETHYLCARBINOLDTXSID4073259CHEBI:163461-PHENYLETHANOL, (-)-(-)-.ALPHA.-PHENYLETHANOL(-)-1-PHENYL-1-ETHANOL
Database identifiers
- CAS
1445-91-6- PubChem CID
- 443135
- DTXSID
DTXSID4073259
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 74.6
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesOptical coefficient
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 9 · 9-11 °C(lit.)
- alpha
- -42.5 · -42.5 º (neat)
- Boiling point
- 88 · 88-89 °C10 mm Hg(lit.)
- Density
- 1.012 g/mL · 1.012 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.528
- Flash point
- 85 °C · 85 °C
- storage temp.
- 2 · 2-8°C
- solubility
- 20 g/l · 20g/l
- form
- Liquid
- pka
- 14.43 · 14.43±0.20(Predicted)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenemethanol, .alpha.-methyl-, (S)-
(S)-(-)-1-Phenylethanol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant that may cause serious eye injury; Toxic by ingestion; Targets the kidney; [Sigma-Aldrich MSDS] See alpha-Methylbenzyl alcohol.
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- DO9275000
- ridadr
- UN 2937 6.1/PG 3
- hs_code
- 29062990
- risk_code
- 22-38-41-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-39-37/39
- hazard_class
- 6.1
Chemistry & industry
Applications
UsesIt finds its application in the synthesis of optically active products. Used for the synthesis of various pharmaceutical compounds. It can also be used as a chiral derivatizing agent for determining the absolute configuration of secondary alcohols.
General Description(S)-(-)-1-Phenylethanol can be prepared from acetophenone via enantioselective bioreduction in the presence of Rhizopus arrhizus as a biocatalyst.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
97 records
Compound notes
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