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Molecule
ID:90455
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₈O₂
Molecular Mass
136.14792
Exact Mass
136.0524295
Charge
0
InChI
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
QPJVMBTYPHYUOC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)OC
Calculated Properties
JChem
LogD (pH = 7.4)
1.98
LogD (pH = 5.5)
1.98
Log P
1.98
Rotatable Bonds
2
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.88
Polar Surface Area
26.30
Polarizability
14.15
Molar Refractivity
38.08
LOG S
-1.67
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
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RDKit
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JChem
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Academic Data
Names and Identifiers
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IUPAC name
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IUPAC Traditional name
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Synonyms
Registration numbers
Properties
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Physical Property
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Safety Information
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Product Information
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Pharmacology Properties
Related Proteins
Molecular Spectra
Molecule Details
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Wikipedia
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Sigma Aldrich
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ChEBI
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
InterBioScreen
BB_SC-7167
Apollo Scientific
OR60124
Sigma Aldrich
M29908
W268305
W268313
27614
12460
18344
Bide Pharmatech
BD139349
Alfa Aesar
A12404
A&J Pharmtech
AJA-O7955
AJA-O8825
Academic Data
Wikipedia
Methyl_benzoate
PubChem
7150
ChEBI
CHEBI:72775
Names and Identifiers
IUPAC name
methyl benzoate
IUPAC Traditional name
methyl benzoate
Synonyms
Methyl benzoate
苯甲酸甲酯
Methyl benzoate
Benzoic acid methyl ester
Methyl benzenecarboxylate
methyl benzoate
Benzoic acid, methyl ester
methyl benzoate
Registration numbers
MDL Number
MFCD00008421
CAS Number
93-58-3
CHEMBL
16435
CHEMBL16435
Wikipedia Title
Methyl_benzoate
PubChem CID
7150
Unique Ingredient Identifier
6618K1VJ9T
Chemspider ID
6883
PubChem SID
24856493
24901249
24901250
24896788
24851053
162077263
162012265
EC Number
202-259-7
Council of Europe Number
260
260c
Flavis Number
9.725
Beilstein Number
1072099
FEMA ID
2683
Merck Index
146024
UniProt Database
D9J100
D9J101
Q9C5U0
Q6XMI3
MetaCyc Database
CPD-6441
BRENDA Database
3.1.1.1
2.1.1.B119
1.14.14.92
2.1.1.277
1.11.2.1
3.1.1.73
3.1.1.20
2.1.1.273
2.1.1.274
2.1.1.141
MetaboLights Database
MTBLS1693
MTBLS392
MTBLS3322
MTBLS4099
MTBLS2053
MTBLS286
BKMS React Database
22954
108720
PubMed Citation Links
10852939
ACToR Database
93-58-3
BRENDA Ligand Database
108720
22954
CompTox Database
DTXSID5025572
HMDB Database
HMDB0033968
IntEnz Database
EC 2.1.1.273
EnzymePortal Database
D9J101
Q6XMI3
D9J100
CHEBI ID
CHEBI:72775
NMRShiftDB Database
20034898
Rhea Database
RHEA:36099
Reaxys Registry
1072099
SureChEMBL Database
SCHEMBL7200
Molecule Details
Wikipedia
Methyl_benzoate
Sigma Aldrich
M29908
Packaging
25 g in glass bottle
3 kg in poly bottle
500 g in poly bottle
W268305
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum
W268313
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum
ChEBI
CHEBI:72775
A benzoate ester obtained by condensation of benzoic acid and methanol.
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
CAS Number
•
CHEMBL
•
Wikipedia Title
•
PubChem CID
•
Unique Ingredient Identifier
•
Chemspider ID
•
PubChem SID
•
EC Number
•
Council of Europe Number
•
Flavis Number
•
Beilstein Number
•
FEMA ID
•
Merck Index
•
UniProt Database
•
MetaCyc Database
•
BRENDA Database
•
MetaboLights Database
•
BKMS React Database
•
PubMed Citation Links
•
ACToR Database
•
BRENDA Ligand Database
•
CompTox Database
•
HMDB Database
•
IntEnz Database
•
EnzymePortal Database
•
CHEBI ID
•
NMRShiftDB Database
•
Rhea Database
•
Reaxys Registry
•
SureChEMBL Database
Properties
Physical Property
Density
1.094
Source
1.0837 g/cm3
Source
1.088 g/mL at 20 °C(lit.)
Source
Boiling Point
198-200°C
Source
199.6°C
Source
198-199 °C(lit.)
Source
198-200°C
Source
Melting Point
-12°C
Source
-12.5°C
Source
-12 °C(lit.)
Source
-12°C
Source
Flash Point
82°C
Source
82 °C
Source
181.4 °F
Source
83 °C
Source
82°C(179°F)
Source
Refractive Index
1.5164
Source
n20/D 1.516(lit.)
Source
n20/D 1.517
Source
1.5170
Source
Vapor Pressure
<1 mmHg ( 20 °C)
Source
Vapor Density
4.68 (vs air)
Source
Organoleptic
fruity
Source
Safety Information
Storage Warning
Harmful/Irritant/Light Sensitive
Source
NFPA704
2
0
0
Source
GHS Signal Word
Warning
Source
Safety Statements
36
Source
23
-
36
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Source
German water hazard class
1
Source
RTECS
DH3850000
Source
GHS Hazard statements
H302
Source
H301
-
H227
Source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Risk Statements
22
Source
Regulation Compliance
FCC
Source
FDA 21 CFR (172.515)
Source
TSCA Listed
是
Source
GHS Precautionary statements
P210
-
P280
-
P301+P310
-
P321
-
P405
-P501A
Source
Product Information
Linear Formula
C6H5COOCH3
Source
Purity
99%
Source
≥98%
Source
≥99% (GC)
Source
≥98.0% (GC)
Source
≥99.5% (GC)
Source
95+%
Source
97%
Source
Grade
NI
Source
Kosher
Source
natural
Source
purum
Source
analytical standard
Source
Impurities
≤0.2% free acid (as C6H5COOH)
Source
≤0.2% water (Karl Fischer)
Source
Ignition Residue
≤0.05% (as SO4)
Source
Shelf Life
(limited shelf life, expiry date on the label)
Source
Pharmacology Properties
Allergens
no known allergens
Source
Source
Source