alpha-Methylbenzyl alcohol
PubChem CID: 7409
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| Compound Synonyms | 1-Phenylethanol, 98-85-1, ALPHA-METHYLBENZYL ALCOHOL, 1-Phenylethan-1-ol, Methylphenyl carbinol, Styralyl alcohol, Styrallyl alcohol, 1-Phenethyl alcohol, 1-Phenylethyl alcohol, Methylphenylcarbinol, 13323-81-4, DL-1-Phenylethanol, Phenylmethylcarbinol, (+/-)-1-Phenylethanol, (1-Hydroxyethyl)benzene, sec-Phenethyl alcohol, Methyl phenyl carbinol, alpha-Phenylethanol, 1-Phenyl-1-hydroxyethane, alpha-Methylbenzenemethanol, Ethanol, 1-phenyl-, DL-1-Phenethylalcohol, alpha-Phenethyl alcohol, Methanol, methylphenyl-, alpha-Phenylethyl alcohol, Styrene alcohol, Phenyl Ethanol, 1-Fenylethanol, NCI-C55685, alpha-Methyl-benzmethanol, Fenyl-methylkarbinol, Benzenemethanol, .alpha.-methyl-, 1-Fenylethanol [Czech], FEMA No. 2685, FEMA Number 2685, 1-PHENYL-ETHANOL, .alpha.-Methylbenzyl alcohol, Fenyl-methylkarbinol [Czech], Benzyl alcohol, alpha-methyl-, NSC 25502, Benzenemethanol, alpha-methyl-, CCRIS 2367, (1)-alpha-Methylbenzyl alcohol, alpha-Hydroxyethylbenzene, HSDB 4164, 1-phenyl ethanol, alpha-Methyl-benzyl alcohol, EINECS 202-707-1, EINECS 236-361-8, methylbenzyl alcohol, .alpha.-Methylbenzenemethanol, CHEBI:669, .alpha.-Phenylethanol, DTXSID1020859, AI3-02936, Benzyl alcohol, .alpha.-methyl-, E6O895DQ52, (+/-)-alpha-Methylbenzyl alcohol, NSC-25502, .alpha.-Phenethyl alcohol, .alpha.-Phenylethyl alcohol, DTXCID50859, EC 202-707-1, 1-PHENYLETHANOL, (+/-)-, ALPHA-METHYLBENZYL ALCOHOL [FCC], 1-Phenyl ethyl alcohol, ALPHA-METHYLBENZYL ALCOHOL [HSDB], Benzene-d5-methan-d-ol, a-(methyl-d3)-, DL-sec-Phenethyl alcohol, .ALPHA.-METHYLBENZYL ALCOHOL [FHFI], (+/-)-.ALPHA.-METHYLBENZYL ALCOHOL, a-methylbenzyl alcohol, (R)-(+)-sec-Phenethyl Alcohol, 1-phenethan-1-ol, methylphenyl methanol, methyl phenyl methanol, alpha-methyl-benzene methanol, UN2937, alpha-methyl-benzenemethanol, 1phenylethanol, 1Fenylethanol, UNII-E6O895DQ52, 1Phenylethan1ol, (R)-(+)-alpha-Methylbenzyl alcohol, (+/-)-1-Phenylethyl Alcohol, alphaPhenylethanol, (+-)-alpha-methylbenzyl alcohol, Fenylmethylkarbinol, Ethanol, 1phenyl, 1Phenethyl alcohol, methylbenzyl alcohols, phenylmethyl carbinol, 1Phenylethyl alcohol, a-Hydroxyethylbenzene, Methylphenyl-Methanol, MFCD00004508, 1-hydroxyethylbenzene, SYNTHACOLIN, 1-phenyl-1-ethanol, 1Phenyl1hydroxyethane, alphaPhenethyl alcohol, 1-phenylethane-1-ol, alphaMethylbenzmethanol, rac.-1-phenylethanol, Methanol, methylphenyl, (rs)-1-phenylethanol, a-phenyl ethyl alcohol, (1Hydroxyethyl)benzene, Alcohol methyl benzylic, alphaPhenylethyl alcohol, racemic 1-phenylethanol, alpha-methylbenzylalcohol, alphaMethylbenzenemethanol, (+) alpha-phenylethanol, 1-Phenylethanol, 98%, 1-(Phenylethyl) alcohol, 1-Phenyl-1-ethylalcohol, DL-1-Phenylethyl Alcohol, .alpha.-Hydroxyethylbenzene, Alpha-methyl benzyl alcohol, Benzenemethanol, alphamethyl, Benzyl alcohol, alphamethyl, SCHEMBL2164, (s)-(+)-1-phenylethanol, a-Methylbenzenemethanol, 9CI, a-Methylbenzyl alcohol, 8CI, racemic 1-phenylethyl alcohol, CC(O)C1=CC=CC=C1, (+/-)-sec-Phenethyl Alcohol, (+/-)-a-Methylbenzyl alcohol, CHEMBL508917, WLN: QY1 & R, dl-.alpha.-Methylbenzyl alcohol, (+-)-1-PHENYLETHANOL, (+-)-SEC-PHENYLETHANOL, (RS)-ALPHA-PHENYLETHANOL, CHEBI:25281, DL-METHYL PHENYL CARBINOL, FEMA 2685, (+-)-ALPHA-PHENYLETHANOL, (RS)-SEC-PHENETHYL ALCOHOL, (.+-.)-1-PHENYLETHANOL, (.+-.)-SEC-PHENYLETHANOL, BCP24404, DL-ALPHA-PHENYLETHYL ALCOHOL, NSC25502, (+-)-SEC-PHENETHYL ALCOHOL, ALPHA-METHYL BENZENE METHANOL, METHYLBENZYL ALCOHOL (ALPHA), Tox21_200505, (+-)-1-PHENYLETHYL ALCOHOL, (.+-.)-ALPHA-PHENYLETHANOL, (+-)-ALPHA-PHENETHYL ALCOHOL, AKOS000121326, AKOS016038258, FM71254, SB40856, UN 2937, (.+-.)-1-PHENYLETHYL ALCOHOL, (.+-.)-SEC-PHENETHYL ALCOHOL, CAS-98-85-1, (+-)-ALPHA-METHYLBENZENEMETHANOL, (.+-.)-ALPHA-PHENETHYL ALCOHOL, NCGC00248663-01, NCGC00258059-01, SY007833, SY007893, (.+-.)-ALPHA-METHYLBENZENEMETHANOL, (.+-.)-ALPHA-METHYLBENZYL ALCOHOL, DB-043114, M0163, NS00005192, EN300-21267, alpha-Methylbenzyl alcohol, >=99%, FCC, FG, C07112, alpha-Methylbenzyl alcohol [UN2937] [Poison], (R)-(+)-1-Phenylethanol, 99%, ChiraSelect(TM), Q3740715, Z104494956, DL-Phenylmethylcarbinol, alpha-Methylphenylcarbinol, 1-Phenylethanol, (?)-Methyl phenyl carbinol, (S)-(?)-alpha-Methylbenzyl alcohol, (S)-(-)-Sec-Phenylethyl alcohol, 202-707-1, 236-361-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCcccccc6))))))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 1-Phenylethanol is a flavouring agent. It is found in many foods, some of which are onion-family vegetables, herbs and spices, nuts, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylethanol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAPNOHKVXSQRPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -0.815 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 1.076 |
| Synonyms | (1-Hydroxyethyl)benzene, (1)-alpha-Methylbenzyl alcohol, &alpha, -hydroxyethylbenzene, &alpha, -methylbenzenemethanol, &alpha, -methylbenzyl alcohol, &alpha, -phenethyl alcohol, &alpha, -phenylethanol, &alpha, -phenylethyl alcohol, 1-(Phenylethyl) alcohol, 1-Phenethyl alcohol, 1-Phenyl ethyl alcohol, 1-Phenyl-1-hydroxyethane, 1-phenylethan-1-ol, 1-Phenylethyl alcohol, a-Hydroxyethylbenzene, a-Methylbenzenemethanol, 9CI, a-Methylbenzyl alcohol, 8CI, Alcohol methyl benzylic, Alpha-methyl-benzenemethanol, Alpha-methyl-benzmethanol, Alpha-methyl-benzyl alcohol, Alpha-methylbenzenemethanol, Alpha-methylbenzyl alcohol, Alpha-phenethyl alcohol, Alpha-phenylethanol, Alpha-phenylethyl alcohol, Benzenemethanol, &alpha, -methyl-, Benzenemethanol, alpha-methyl-, Benzyl alcohol, &alpha, -methyl-, Benzyl alcohol, alpha-methyl-, Ethanol, 1-phenyl-, FEMA 2685, Methanol, methylphenyl-, Methyl phenyl carbinol, Methyl phenyl methanol, Methylphenyl carbinol, Methylphenylcarbinol, Phenylmethylcarbinol, sec-Phenethyl alcohol, Styrallyl alcohol, Styralyl alcohol, Styrene alcohol, alpha-Methylbenzenemethanol, alpha-Methylbenzyl alcohol, alpha-Phenylethanol, alpha-Phenylethyl alcohol, a-Methylbenzenemethanol, Α-methylbenzenemethanol, a-Methylbenzyl alcohol, Α-methylbenzyl alcohol, a-Phenylethanol, Α-phenylethanol, a-Phenylethyl alcohol, Α-phenylethyl alcohol, alpha-Hydroxyethylbenzene, 1-Phenyl-ethanol, 1-Phenylethan-1-ol, a-Methylbenzenemethanol, 9ci, a-Methylbenzyl alcohol, 8ci, alpha, alpha-Methyl-benzenemethanol, alpha-Methyl-benzmethanol, alpha-Methyl-benzyl alcohol, alpha-Phenethyl alcohol, Methylphenyl-methanol, Phenethyl alcohol, Sec-phenethyl alcohol, 1-phenyl ethanol, 1-phenyle thanol, 1-phenylethanol, 1-phenylethyl-alcohol, ethanol, 1-phenyl, methyl phenyl carbinol, styrallyl alcohol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | alpha-Methylbenzyl alcohol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9193687333333331 |
| Inchi | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 |
| Smiles | CC(C1=CC=CC=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304 - 3. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<15::aid-ffj604>3.0.co;2-5 - 4. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609 - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106 - 9. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276 - 10. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 11. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492