1-Phenylethanol, (R)- (HCID 637516)

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 properties

XLogP: 1.4
Topological polar surface area: 20.2 Å²
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
PH: 7 · 7 (H2O)
Odor Type: floral
optical activity: 22 · [α]22/D +44.0°, c = 5%
Water Solubility: 20 G/L · 20 G/L (20 ºC)
BRN: 2039798 · 2039798
Stability: Stable. Flammable. Incompatible with strong acids, strong oxidizing agents.
InChI: 1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
InChIKey: WAPNOHKVXSQRPX-SSDOTTSWSA-N
SMILES: C[C@@H](O)c1ccccc1
LogP: 1.42 · 1.420
CAS DataBase Reference: 1517 · 1517-69-7(CAS DataBase Reference)
FDA UNII: 36 N222W94B · 36N222W94B
NIST Chemistry Reference: Benzenemethanol, «alpha»-methyl-, (R)-(1517-69-7)
UNSPSC Code: 12352002 · 12352002
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 22 · 22-38-41-36/37/38
Safety Statements: 26 · 26-39-37/39
RIDADR: 2937 · UN 2937 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29062990 · 29062990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 2 items

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
packing_group: III
Hazard statements: H302-H315-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P270-P280-P301+P312-P302+P352-P305+P351+P338

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

Carbamic acid, [(1R,2S)-2-aminocyclopentyl]-, 1,1-dimethylethyl ester, rel-Carbamic acid, [(1R,2S)-2-aminocyclopentyl]-, 1,1-dimethylethyl ester (9CI)Carbamic acid, [(1S,2R)-2-aminocyclopentyl]-, 1,1-dimethylethyl ester (9CI)

Downstream products

Suppliers50 total

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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.