Standard Compound Records

Database Entry: cq_03294

2D-Structure

3D-Structure

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Basic Information

Name:Phenylethyl alcohol;Phenethyl alcohol
Synonyms:Phenylethyl alcohol;Phenethyl alcohol;1-Phenyl-2-ethanol;2-Hydroxyethylbenzene;2-PEA;2-PHENYLETHANOL;2-Phenethyl alcohol;2-Phenylethyl alcohol;4-06-00-03067 (Beilstein Handbook Reference);60-12-8;AI3-00744;BRN 1905732;Benzeneethanol;Benzyl carbinol;Benzylcarbinol;Benzylmethanol;Caswell No. 655C;EINECS 200-456-2;EPA Pesticide Chemical Code 001503;Ethanol, 2-phenyl-;FEMA No. 2858;FEMA Number 2858;HSDB 5002;Methanol, benzyl-;NSC 406252;PEA;Phenethanol;Phenethyl alcohol (natural);Phenyl ethyl alcohol;beta-Fenethylalkohol [Czech];beta-Fenylethanol [Czech];beta-Hydroxyethylbenzene;beta-Phenylethanol;2-phenylethanol
Molecular Weight:122.1644
Formula:C8H10O
CAS:60-12-8
Isomeric SMILES:C1=CC=C(C=C1)CCO
Canonical SMILES:C1=CC=C(C=C1)CCO
InChI:InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Experimental Water Solubility:2.22E+004 mg/L [VALVANI, SC ET AL. (1981)]
Predicted Water Solubility:11.40 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.36 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.51 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C05853
PubChem SID:148932
PubChem CID:6054
ChemIDplus:000060128
CHEBI:
HMDB:
PDB Component ID:|PEL|
MetaCyc ID:|CPD-7035|
UM-BBD ID:
BMRB ID:|2_phenylethanol|

NMR related

MMCD Experimental_NMR: expnmr_00673 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312813,14,211126.0N_AN_A126.2
2C313912,15,322128.5N_AN_A128.4
3C314912,16,432128.5N_AN_A128.4
4C3151013,17,544127.5N_AN_A129.0
5C3161014,17,654127.5N_AN_A129.0
6C2191318,17,9,106638.2N_AN_A39.1
7C2181219,11,7,87761.1N_AN_A63.2
8C4171115,16,1988139.5N_AN_A138.9
9O11718,199N_AN_AN_AN_A
10H9619N_AN_A2.74N_AN_AN_A
11H10619N_AN_A2.74N_AN_AN_A
12H7518N_AN_A3.86N_AN_AN_A
13H8518N_AN_A3.86N_AN_AN_A
14H2212N_AN_A7.26N_AN_AN_A
15H3313N_AN_A7.24N_AN_AN_A
16H4314N_AN_A7.24N_AN_AN_A
17H5415N_AN_A7.12N_AN_AN_A
18H6416N_AN_A7.12N_AN_AN_A
19H1111N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:122.073164943
C13N14 Mass data:130.100003646
C12N15 Mass data:122.073164943
C13N15 Mass data:130.100003646

Miscellanea

Order_Status:DONE
Organism:aci; bha; ccr; dncr; eba; ecsi; egar; ehvu; eosa; esbi; esof; etae; lpl; map; neu; nfa; sco; fal; hne; ko; lsa; lsl; msm; nmu; rha; anae240017; avar240292; bmel359391; cglu196627-1; cpel335992; laci272621; ngon242231; npha348780; parc259536; rsph272943; vcho243277; vfis312309; bbt; csa; pap; ret
Location:Fridge C UW Box 4 E7
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:
Comments: drug