Standard Compound Records

Database Entry: cq_04182

2D-Structure

3D-Structure

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Basic Information

Name:1-Phenylethanol;Methylphenyl carbinol;alpha-Methylbenzyl alcohol
Synonyms:1-Phenylethanol;Methylphenyl carbinol;alpha-Methylbenzyl alcohol;(1)-alpha-Methylbenzyl alcohol;(1-Hydroxyethyl)benzene;1-Fenylethanol [Czech];1-Phenethyl alcohol;1-Phenyl-1-hydroxyethane;1-Phenylethan-1-ol;1-Phenylethyl alcohol;13323-81-4;98-85-1;AI3-02936;ALPHA-METHYLBENZYL ALCOHOL;Benzenemethanol, alpha-methyl-;Benzyl alcohol, alpha-methyl-;CCRIS 2367;EINECS 202-707-1;EINECS 236-361-8;Ethanol, 1-phenyl-;FEMA No. 2685;FEMA Number 2685;Fenyl-methylkarbinol [Czech];HSDB 4164;Methanol, methylphenyl-;Methylphenylcarbinol;NCI-C55685;NSC 25502;Phenylmethylcarbinol;Styrallyl alcohol;Styralyl alcohol;UN2937;alpha-Methyl-benzmethanol;alpha-Methylbenzenemethanol;alpha-Methylbenzyl alcohol [UN2937] [Poison];alpha-Phenethyl alcohol;alpha-Phenylethanol;alpha-Phenylethyl alcohol;1-phenylethanol
Molecular Weight:122.1644
Formula:C8H10O
CAS:13323-81-4;98-85-1
Isomeric SMILES:CC(C1=CC=CC=C1)O
Canonical SMILES:CC(C1=CC=CC=C1)O
InChI:InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
Experimental Water Solubility:1950 mg/L [SOUTHWORTH,GR & KELLER,JL (1986)]
Predicted Water Solubility:15.38 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.49 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07112
PubChem SID:150474
PubChem CID:7409
ChemIDplus:000098851
CHEBI:669
HMDB:
PDB Component ID:|SS1||SS2|
MetaCyc ID:|1-PHENYLETHANOL||S-1-PHENYLETHANOL|
UM-BBD ID:|c0266|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1181219,7,8,91122.8N_AN_A25.1
2C312813,14,222127.5N_AN_A127.1
3C313912,15,333129.0N_AN_A128.3
4C314912,16,443129.0N_AN_A128.3
5C3151013,17,555127.0N_AN_A125.5
6C3161014,17,665127.0N_AN_A125.5
7C4171115,16,1988140.5N_AN_A146.1
8C3191318,17,11,107775.7N_AN_A69.9
9O11719,199N_AN_AN_AN_A
10H7518N_AN_A1.49N_AN_AN_A
11H8518N_AN_A1.49N_AN_AN_A
12H9518N_AN_A1.49N_AN_AN_A
13H10619N_AN_A4.68N_AN_AN_A
14H2212N_AN_A7.37N_AN_AN_A
15H3313N_AN_A7.25N_AN_AN_A
16H4314N_AN_A7.25N_AN_AN_A
17H5415N_AN_A7.19N_AN_AN_A
18H6416N_AN_A7.19N_AN_AN_A
19H1111N_AN_A5.17N_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; ana; ath; bbr; bfs; bja; bld; bli; bma; bps; bth; bur; cac; cgb; cgl; cps; daga; dar; dme; dmgr; dps; dsmi; dvu; eca; ecc; ece; ecj; eco; ecs; efa; ehi; gox; gvi; hsa; lin; lla; lmf; lmo; map; mbo; mma; mmu; mtc; mtu; par; pha; plu; pmu; ppu; psp; rso; sec; sfl; sfx; sme; son; spt; stm; stt; sty; tte; vch; vpa; vu; vvy; ype; ypk; ypm; yps; azo; bfr; bpm; bta; bte; bxe; chu; dcbr; dcin; ddpo; dfru; dtni; dyli; esja; espu; gfo; hch; ko; lwe; mav; msm; osa; pca; ptr; reh; ret; rfr; rha; sab; tbr; vvu; xla; asp76114; bpse28450; meta; afm; bay; bbt; bml; bmn; bmv; bpd; bra; cfa; cmi; gga; har; llm; mbb; pap; rde; spu
Location:Fridge C UW Box 5 F7
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:|cq_07990|
Comments: