Standard Compound Records

Database Entry: cq_09983

2D-Structure

3D-Structure

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Basic Information

Name:sec-Butylbenzene;(1-Methylpropyl)benzene;2-Phenylbutane
Synonyms:sec-Butylbenzene;(1-Methylpropyl)benzene;2-Phenylbutane;135-98-8;2-05-00-00319 (Beilstein Handbook Reference);36383-15-0;AI3-00121;BRN 1903902;Benzene, (1-methylpropyl)-;Benzene, sec-butyl-;EINECS 205-227-0;HSDB 7212;NSC 8466;SEC-BUTYLBENZENE;Secondary butylbenzene;sec-butylbenzene;butan-2-ylbenzene
Molecular Weight:134.21816
Formula:C10H14
CAS:135-98-8;36383-15-0
Isomeric SMILES:CCC(C)C1=CC=CC=C1
Canonical SMILES:CCC(C)C1=CC=CC=C1
InChI:InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
Experimental Water Solubility:17.6 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.57 [SHERBLOM,PM & EGANHOUSE,RP (1988)]
Predicted LogP(octanol-water):4.28 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14142
PubChem SID:151837
PubChem CID:8680
ChemIDplus:000135988
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|sec_butylbenzene|

NMR related

MMCD Experimental_NMR: expnmr_00738 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211223,6,7,81111.2N_AN_AN_A
2C1221324,9,10,112220.8N_AN_AN_A
3C315816,17,144126.0N_AN_AN_A
4C316915,18,255129.0N_AN_AN_A
5C317915,19,365129.0N_AN_AN_A
6C3181016,20,477128.0N_AN_AN_A
7C3191017,20,587128.0N_AN_AN_A
8C2231421,24,12,133332.0N_AN_AN_A
9C4201118,19,241010138.5N_AN_AN_A
10C3241522,23,20,149943.7N_AN_AN_A
11H6421N_AN_A0.76N_AN_AN_A
12H7421N_AN_A0.76N_AN_AN_A
13H8421N_AN_A0.76N_AN_AN_A
14H9522N_AN_A1.16N_AN_AN_A
15H10522N_AN_A1.16N_AN_AN_A
16H11522N_AN_A1.16N_AN_AN_A
17H12623N_AN_A1.52N_AN_AN_A
18H13623N_AN_A1.52N_AN_AN_A
19H14724N_AN_A2.55N_AN_AN_A
20H1115N_AN_A7.26N_AN_AN_A
21H2216N_AN_A7.28N_AN_AN_A
22H3217N_AN_A7.28N_AN_AN_A
23H4318N_AN_A7.13N_AN_AN_A
24H5319N_AN_A7.13N_AN_AN_A

Mass Spectra related

C12N14 Mass data:134.109550449
C13N14 Mass data:144.143098827
C12N15 Mass data:134.109550449
C13N15 Mass data:144.143098827

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: