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Molecule
ID:106927
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₁H₁₆O
Molecular Mass
164.24414
Exact Mass
164.12011513
Charge
0
InChI
InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3
InChIKey
XOUQAVYLRNOXDO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)O)C(C)(C)C
Isomeric Smiles
Cc1ccc(c(O)c1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
10.731532
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7281556
LogD (pH = 7.4)
3.727957
Log P
3.7281582
Molar Refractivity
51.746
Polarizability
20.007404
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
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Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC Traditional name
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IUPAC name
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Synonyms
Registration numbers
Properties
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Safety Information
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Product Information
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Physical Property
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
05208783
05201929
Sigma Aldrich
W516104
B97402
Academic Data
PubChem
6937
Names and Identifiers
IUPAC Traditional name
2-tert-butyl-5-methylphenol
IUPAC name
2-tert-butyl-5-methylphenol
Synonyms
6-tert-BUTYL-m-CRESOL
6-tert-BUTYL-3-METHYLPHENOL
6-叔丁基间甲酚
2-tert-Butyl-5-methylphenol
6-tert-Butyl-m-cresol
2-叔丁基-5-甲基苯酚
Registration numbers
CAS Number
88-60-8
EC Number
201-842-3
MDL Number
MFCD00002308
Flavis Number
4.078
PubChem SID
24892153
162093372
PubChem CID
6937
Molecule Details
MP Biomedicals
05208783
MP Biomedicals Rare Chemical collection
05201929
MP Biomedicals Rare Chemical collection
Sigma Aldrich
B97402
Packaging
1 L in glass bottle
5, 250 mL in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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CAS Number
•
EC Number
•
MDL Number
•
Flavis Number
•
PubChem SID
•
PubChem CID
Properties
Safety Information
RTECS
SK1578180
Source
Risk Statements
R:
36/37/38
Source
22
-
36/37/38
Source
Safety Statements
S:
20
-
25
-
26
-
37/39
Source
26
-
36/37/39
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (Xn)
MSDS Link
Download link
Source
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Source
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Source
Download link
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
Hazard Class
8
Source
GHS Signal Word
Warning
Source
GHS Hazard statements
H302
-
H315
-
H319
-
H335
Source
RID/ADR
UN 3145 8/PG 3
Source
UN Number
3145
Source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Packing Group
3
Source
German water hazard class
2
Source
Product Information
Certificate of Analysis
Download link
Source
Download link
Source
Purity
≥98%
Source
95%
Source
Linear Formula
(CH3)3CC6H3(CH3)OH
Source
Physical Property
Flash Point
106 °C
Source
222.8 °F
Source
Boiling Point
117-118 °C/12 mmHg(lit.)
Source
Refractive Index
n20/D 1.519(lit.)
Source
Density
0.964 g/mL at 25 °C(lit.)
Source
Source
Irritant (Xi)
Harmful (Xn)