Home > Compound List > Compound details
135546-15-5 molecular structure
click picture or here to close

3,5-di-tert-butyl-2-methoxybenzaldehyde

ChemBase ID: 150763
Molecular Formular: C16H24O2
Molecular Mass: 248.36056
Monoisotopic Mass: 248.17763001
SMILES and InChIs

SMILES:
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)OC)C=O
Canonical SMILES:
COc1c(C=O)cc(cc1C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C16H24O2/c1-15(2,3)12-8-11(10-17)14(18-7)13(9-12)16(4,5)6/h8-10H,1-7H3
InChIKey:
SWCHIZAAFNBZED-UHFFFAOYSA-N

Cite this record

CBID:150763 http://www.chembase.cn/molecule-150763.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-di-tert-butyl-2-methoxybenzaldehyde
IUPAC Traditional name
3,5-di-tert-butyl-2-methoxybenzaldehyde
Synonyms
3,5-Di-tert-butyl-2-methoxybenzaldehyde
3,5-二叔丁基-2-甲氧基苯甲醛
CAS Number
135546-15-5
MDL Number
MFCD02093684
PubChem SID
24873844
162244923
PubChem CID
4060958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
515779 external link Add to cart Please log in.
Data Source Data ID
PubChem 4060958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6181893  LogD (pH = 7.4) 4.6181893 
Log P 4.6181893  Molar Refractivity 76.437 cm3
Polarizability 29.3261 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
33-37 °C(lit.) expand Show data source
Boiling Point
128 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3OC6H2[C(CH3)3]2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 515779 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle