3-Phenyl-1-propanol
PubChem CID: 31234
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| Compound Synonyms | 3-PHENYL-1-PROPANOL, 3-Phenylpropan-1-ol, 122-97-4, Benzenepropanol, Hydrocinnamyl alcohol, 3-Phenylpropanol, 3-Phenylpropyl alcohol, Hydrocinnamic alcohol, 3-Benzenepropanol, Phenylpropyl alcohol, 1-Propanol, 3-phenyl-, 3-Phenyl-n-propanol, (3-Hydroxypropyl)benzene, 3-Phenylpropanol-1, gamma-Phenylpropanol, 1-Hydroxy-3-phenylpropane, Dihydrocinnamal alcohol, .gamma.-Phenylpropanol, FEMA No. 2885, .gamma.-Phenylpropyl alcohol, MFCD00002950, NSC 16942, Phenylpropylic alcohol, dihydrocinnamyl alcohol, 3-phenyl-propan-1-ol, 3- Phenylprophyl alcohol, DTXSID6041638, CHEBI:88817, 3-PHENYL-PROPAN-(1)-OL, U04IC2765C, NSC-16942, NCGC00165987-02, Propanol, phenyl-, 93842-54-7, DTXCID4021638, CAS-122-97-4, CCRIS 3200, 3-Phenyl-1-propanol (natural), EINECS 204-587-6, Alverine Citrate Impurity B, BRN 1857542, phenyl-propanol, UNII-U04IC2765C, AI3-02067, 3-phenyl propanol, phenylethyl carbinol, Alverine Citrate Imp. B (EP), Alverine Imp. B (EP), 3-Phenylpropan-1-ol, Alverine Citrate Impurity B, Alverine Impurity B, Benzenepropanol, 9CI, 3-phenyl-1 -propanol, SCHEMBL1922, 4-06-00-03198 (Beilstein Handbook Reference), 3-Phenyl-1-propanol, 98%, laquo gammaRaquo -phenylpropanol, CHEMBL1606391, FEMA 2885, HSDB 8266, NSC16942, 3-PHENYL-1-PROPANOL [FCC], Tox21_113458, Tox21_301674, 3-PHENYL-1-PROPANOL [FHFI], AC1807, laquo gammaRaquo -phenylpropyl alcohol, AKOS005217370, Tox21_113458_1, DS-6455, FP32617, SB67303, 3-Phenyl-1-propanol, >=98%, FCC, NCGC00165987-01, NCGC00165987-03, NCGC00255550-01, 1335-12-2, AC-14708, HY-41304, SY003672, CS-0015960, NS00013112, P0214, EN300-20065, ALVERINE CITRATE IMPURITY B [EP IMPURITY], Q27160792, Z104476660, InChI=1/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H |
|---|---|
| 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 | OCCCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Occurs in storax and fern balsamand is also present in Vaccinium subspecies fruits, guava fruit and peel, blackberry, other fruits, rum, white wine, shitake mushroom, matsutake mushroom and peated malt. Flavouring ingredient. 3-Phenyl-1-propanol is found in many foods, some of which are highbush blueberry, bilberry, mushrooms, and alcoholic beverages. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, Q13951, Q9UBT6, P27695 |
| Iupac Name | 3-phenylpropan-1-ol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAJVDSVGBWFCLW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.961 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 4.523 |
| Synonyms | (3-Hydroxypropyl)benzene, «, gamma», -phenylpropanol, «, gamma», -phenylpropyl alcohol, 1-Hydroxy-3-phenylpropane, 1-Propanol, 3-phenyl-, 3- Phenylprophyl alcohol, 3-Benzenepropanol, 3-Phenyl-n-propanol, 3-PHENYL-PROPAN-(1)-OL, 3-Phenylpropan-1-ol, 3-Phenylpropanol, 3-Phenylpropanol-1, 3-Phenylpropyl alcohol, Benzenepropanol, Benzenepropanol, 9CI, Benzylethyl alcohol, Dihydrocinnamal alcohol, FEMA 2885, Gamma-phenylpropanol, Hydrocinnamic alcohol, Hydrocinnamyl alcohol, Laquo gammaraquo -phenylpropanol, Laquo gammaraquo -phenylpropyl alcohol, Phenyl-propanol, Phenylpropanol, Phenylpropyl alcohol, Phenylpropylic alcohol, Propanol, phenyl-, 3-Phenyl-N-propanol, 3-PHENYL-propan-(1)-ol, Benzenepropanol, 9ci, gamma-Phenylpropanol, laquo gammaraquo -Phenylpropanol, laquo gammaraquo -Phenylpropyl alcohol, 3-Phenyl-1-propanol, 3-phenylpropan-1-ol, benzenepropanol, hydrocinnamyl alcohol, phenylpropanol,3, phenylpropyl-alcohol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 3-Phenyl-1-propanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1148028 |
| Inchi | InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2 |
| Smiles | C1=CC=C(C=C1)CCCO |
| Nring | 4.0 |
| 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 Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1497546 - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643902 - 6. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776 - 8. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all