1-Phenylethanol, (R)-
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Basic information
- CAS
1517-69-7- Standard SMILES
C[C@@H](O)c1ccccc1- InChIKey
WAPNOHKVXSQRPX-SSDOTTSWSA-N- Molecular formula
- C8H10O
- Average molar mass
- 122.16 g/mol
- Monoisotopic mass
- 122.07316494
Overview
(R)-1-phenylethanol is the (R)-enantiomer of 1-phenylethanol. It has a role as an animal metabolite. It is an enantiomer of a (S)-1-phenylethanol.
Names & identifiers
- Preferred name
- 1-Phenylethanol, (R)-
- IUPAC
- (1R)-1-phenylethanol
- English name
- (R)-(+)-1-Phenylethanol
- Molecular formula
- C8H10O
- Molecular weight
- 122.16
Names & synonyms
(R)-1-phenylethanol1517-69-7(R)-(+)-1-Phenylethanol(1R)-1-PHENYLETHANOL(R)-alpha-Methylbenzyl alcohol1-Phenylethanol, (R)-(R)-alpha-methylbenzenemethanolBenzenemethanol, alpha-methyl-, (R)-(+)-1-phenylethanol36N222W94BBenzenemethanol, .alpha.-methyl-, (R)-CHEBI:45616
Show more names
(R)-(+)-sec-Phene(R)-styralyl alcohol(R)-(+)-PHENYLETHANOL(R)-Phenylethanol 99%(R)-1-phenyl-1-ethanol(R)-1-Phenylethane-1-ol(R)-1-Phenylethanol 97%
DTXSID001648531-PHENYLETHANOL, (+)-(+)-SEC-PHENETHYL ALCOHOL(+)-.ALPHA.-PHENYLETHANOL(+)-1-PHENYLETHYL ALCOHOL(+)-.ALPHA.-PHENETHYL ALCOHOL(+)-.ALPHA.-METHYLBENZYL ALCOHOLRefChem:435704
Database identifiers
- CAS
1517-69-7- PubChem CID
- 637516
- DTXSID
DTXSID00164853- ChEMBL
CHEMBL151062- ChEBI
CHEBI:45616- UNII
- 36N222W94B
- EC Number
- 604-814-2
- Nikkaji
- J56.779E
Properties
Computed structural propertiesFilling in
- 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
DrugsPharmaceuticals -> Listed in ZINC15
Melting Point11-Sep °C
Physicochemical properties
- Melting point
- 9 · 9-11 °C (lit.)
- Boiling point
- 88 · 88-89 °C/10 mmHg (lit.)
- alpha
- 42.5 · 42.5 º (NEAT)
- 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.
- Sealed in dry,Room Temperature
- solubility
- 20 g/l · 20g/l
- pka
- 14.43 · 14.43±0.20(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow
- Odor
- 100 % · at 100.00 %. floral earthy green honeysuckle
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (97.8%): 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 46 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-, (R)-
(R)-(+)-1-Phenylethanol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- 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
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Applications
Uses(R)-(+)-1-Phenylethanol is used in the synthesis of optically active products. It is also useful in the determination of enantiomeric purity and for resolutions of acids.
General Description(R)-1-Phenylethanol can be prepared from ethylbenzene via enantioselective hydroxylation of ethylbenzene catalyzed by peroxygenase enzyme.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: (R)-1-phenylethanol is the (R)-enantiomer of 1-phenylethanol. It has a role as an animal metabolite. It is an enantiomer of a (S)-1-phenylethanol.
Related reactions
72 records
Compound notes
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