Home > Compound List > Compound details
2215-21-6 molecular structure
click picture or here to close

2-hydroxy-3,5-bis(propan-2-yl)benzoic acid

ChemBase ID: 88384
Molecular Formular: C13H18O3
Molecular Mass: 222.28022
Monoisotopic Mass: 222.12559444
SMILES and InChIs

SMILES:
OC(=O)c1c(c(cc(c1)C(C)C)C(C)C)O
Canonical SMILES:
CC(c1cc(C(C)C)c(c(c1)C(=O)O)O)C
InChI:
InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)
InChIKey:
XUFUYOGWFZSHGE-UHFFFAOYSA-N

Cite this record

CBID:88384 http://www.chembase.cn/molecule-88384.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3,5-bis(propan-2-yl)benzoic acid
IUPAC Traditional name
2-hydroxy-3,5-diisopropylbenzoic acid
Synonyms
3,5-Bis(prop-2-yl)-2-hydroxybenzoic acid
3,5-Bis(isopropyl)salicylic acid
3,5-Bis(isopropyl)-2-hydroxybenzoic acid 98%
3,5-Diisopropylsalicylic acid
3,5-Diisopropyl-2-hydroxybenzoic acid
2-Hydroxy-3,5-diisopropylbenzoic acid
3,5-Diisopropylsalicylic acid
3,5-二异丙基水杨酸
3,5-二异丙基邻羟基苯甲酸
3,5-二异丙基水杨酸
CAS Number
2215-21-6
EC Number
218-677-8
MDL Number
MFCD00008884
Beilstein Number
2505176
PubChem SID
162075343
24848216
PubChem CID
30543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 30543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7717297  H Acceptors
H Donor LogD (pH = 5.5) 1.8019286 
LogD (pH = 7.4) 0.9710878  Log P 4.467282 
Molar Refractivity 63.6767 cm3 Polarizability 24.151659 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-115 °C(lit.) expand Show data source
115-119°C expand Show data source
117-119°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37 expand Show data source
36/37/38 expand Show data source
Safety Statements
22-26-37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
[(CH3)2CH]2C6H2-2-(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 135690 external link
Packaging
25 g in poly 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