Home > Compound List > Compound details
60-12-8 molecular structure
click picture or here to close

2-phenylethan-1-ol

ChemBase ID: 1948
Molecular Formular: C8H10O
Molecular Mass: 122.1644
Monoisotopic Mass: 122.07316494
SMILES and InChIs

SMILES:
OCCc1ccccc1
Canonical SMILES:
OCCc1ccccc1
InChI:
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey:
WRMNZCZEMHIOCP-UHFFFAOYSA-N

Cite this record

CBID:1948 http://www.chembase.cn/molecule-1948.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylethan-1-ol
IUPAC Traditional name
phenylethanol
2-phenyl-ethanol
β-pea
Synonyms
Benzeneethanol
(2-Hydroxyethyl)benzene
2-Phenethanol
2-Phenyl-1-ethanol
Phenylethyl Alcohol
β-Phenethanol
β-Phenethyl Alcohol
β-Phenethylol
β-Phenylethanol
β-Phenylethyl Alcohol
NSC 406252
2-Phenyl-Ethanol
2-Phenylethanol
Phenethyl alcohol
2-Phenylethyl alcohol
BENZYL CARBINOL
Benzyl Carbinol
FEMA No. 2858
Phenethyl Alcohol
2-PHENYLETHANOL
β-Hydroxyethylbenzene
Benzenethanol
Phenethyl alcohol
β-PEA
PEA
2-Phenylethanol
2-苯乙醇
苯乙醇
β-苯乙醇
苄基甲醇
2-苯乙醇
2-苯基乙醇
CAS Number
60-12-8
96-12-8
EC Number
200-456-2
MDL Number
MFCD00002886
Beilstein Number
1905732
Merck Index
147224
PubChem SID
24901349
24898190
24901348
24887136
24898647
46506001
160965403
PubChem CID
6054
CHEBI ID
49000
CHEMBL
448500
Chemspider ID
5830
DrugBank ID
DB02192
FEMA ID
2858
Unique Ingredient Identifier
ML9LGA7468
Wikipedia Title
Phenethyl_alcohol
Council of Europe Number
68
Flavis Number
2.019

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 15.881954  H Acceptors
H Donor LogD (pH = 5.5) 1.4945573 
LogD (pH = 7.4) 1.4945573  Log P 1.4945573 
Molar Refractivity 37.6289 cm3 Polarizability 14.564406 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.51  LOG S -1.03 
Solubility (Water) 1.13e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
22.2 mg/mL at 25 oC [VALVANI, SC et al. (1981)] expand Show data source
Chloroform expand Show data source
Apperance
Clear Pale Yellow Oil expand Show data source
Melting Point
-27 °C(lit.) expand Show data source
-27°C expand Show data source
-27°C expand Show data source
-28 - -27°C expand Show data source
-65 °C expand Show data source
Boiling Point
219 °C at 1013 hPa expand Show data source
219°C expand Show data source
219-221 °C/750 mmHg(lit.) expand Show data source
219–221 °C expand Show data source
Flash Point
101.5 °C (closed cup and DIN 51758) expand Show data source
101°C(214°F) expand Show data source
102 °C expand Show data source
215.6 °F expand Show data source
Auto Ignition Point
410 °C (DIN 51 794) expand Show data source
Density
1.017 g/cm3 expand Show data source
1.02 g/cm3 at 20 °C expand Show data source
1.020 g/mL at 20 °C(lit.) expand Show data source
1.021 expand Show data source
Refractive Index
1.5330 expand Show data source
n20/D 1.5317(lit.) expand Show data source
Vapor Pressure
.08 hPa at 20 °C expand Show data source
1 mmHg ( 58 °C) expand Show data source
Vapor Density
4.2 (air = 1) expand Show data source
4.21 (vs air) expand Show data source
Hydrophobicity(logP)
1.333 expand Show data source
1.36 [HANSCH,C ET AL. (1995)] expand Show data source
Organoleptic
honey; floral; rose expand Show data source
honey; rose expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
SG7175000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 expand Show data source
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
21/22-36/38 expand Show data source
R:22-27 expand Show data source
Safety Statements
26-28-36/37 expand Show data source
26-36/37-60 expand Show data source
S:36/37/39 expand Show data source
EU Classification
T1 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
1
1
0
expand Show data source
GHS Hazard statements
H302-H311-H315-H318 expand Show data source
H311-H302-H315-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P312 expand Show data source
P280-P305+P351+P338-P361-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% (GC) expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
95% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5CH2CH2OH expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207302 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156176 external link
1 ml = approx. 1.02 g
DrugBank - DB02192 external link
Item Information
Drug Groups experimental
Description An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery. [PubChem]
Sigma Aldrich - W285803 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum
Sigma Aldrich - 77861 external link
Packaging
1 L in glass bottle
250 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 77861.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - W285811 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
Sigma Aldrich - P13606 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle