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85943-26-6 molecular structure
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5-tert-butyl-2-methoxybenzaldehyde

ChemBase ID: 15446
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
c1(cc(C(C)(C)C)ccc1OC)C=O
Canonical SMILES:
O=Cc1cc(ccc1OC)C(C)(C)C
InChI:
InChI=1S/C12H16O2/c1-12(2,3)10-5-6-11(14-4)9(7-10)8-13/h5-8H,1-4H3
InChIKey:
OBYAZZBWVOYPRX-UHFFFAOYSA-N

Cite this record

CBID:15446 http://www.chembase.cn/molecule-15446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-2-methoxybenzaldehyde
IUPAC Traditional name
5-tert-butyl-2-methoxybenzaldehyde
Synonyms
5-(Tert-butyl)-2-methoxybenzenecarbaldehyde
4-(tert-Butyl)-2-formylanisole
5-(tert-Butyl)-o-anisaldehyde
5-(tert-Butyl)-2-methoxybenzaldehyde
CAS Number
85943-26-6
MDL Number
MFCD06246086
PubChem SID
160978753
PubChem CID
6490877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6490877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0731332  LogD (pH = 7.4) 3.0731332 
Log P 3.0731332  Molar Refractivity 57.7711 cm3
Polarizability 22.028322 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
LMS °C expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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