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112-05-0 molecular structure
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nonanoic acid

ChemBase ID: 105447
Molecular Formular: C9H18O2
Molecular Mass: 158.23802
Monoisotopic Mass: 158.13067982
SMILES and InChIs

SMILES:
CCCCCCCCC(=O)O
Canonical SMILES:
CCCCCCCCC(=O)O
InChI:
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKey:
FBUKVWPVBMHYJY-UHFFFAOYSA-N

Cite this record

CBID:105447 http://www.chembase.cn/molecule-105447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nonanoic acid
IUPAC Traditional name
nonanoic acid
Synonyms
n-NONYLIC ACID
Pelargonic acid
NONANOIC ACID
Nonanoic acid
1-Octanecarboxylic acid
Acid C9
天竺葵酸
洋锈球酸
壬酸
CAS Number
112-05-0
EC Number
203-931-2
MDL Number
MFCD00004433
Beilstein Number
1752351
Merck Index
147070
PubChem SID
24897609
24886629
24897735
162092346
24901326
PubChem CID
8158
CHEBI ID
29019
Chemspider ID
7866
FEMA ID
2784
KEGG ID
C01601
Wikipedia Title
Nonanoic_acid
Council of Europe Number
29
Flavis Number
8.029

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.2291803  H Acceptors
H Donor LogD (pH = 5.5) 2.687625 
LogD (pH = 7.4) 0.9894736  Log P 3.144602 
Molar Refractivity 44.8766 cm3 Polarizability 17.8164 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.3 g/l in water expand Show data source
Apperance
Clear to yellowish oily liquid expand Show data source
Melting Point
10-12°C expand Show data source
12.5 °C (54.5 °F) expand Show data source
12.5 °C expand Show data source
12.5°C expand Show data source
9 °C(lit.) expand Show data source
Boiling Point
253-255°C expand Show data source
254 °C expand Show data source
255 °C (491 °F) expand Show data source
255°C expand Show data source
268-269 °C(lit.) expand Show data source
Flash Point
114 °C expand Show data source
140 °C expand Show data source
140°C(284°F) expand Show data source
284 °F expand Show data source
Auto Ignition Point
405 °C expand Show data source
Density
0.900 g/cm3 expand Show data source
0.905 expand Show data source
0.906 (water = 1) expand Show data source
0.906 g/ml expand Show data source
0.906 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4315 expand Show data source
n20/D 1.432 expand Show data source
n20/D 1.432(lit.) expand Show data source
Vapor Pressure
<0.1 mmHg ( 20 °C) expand Show data source
Low, l mm Hg at 108 °C expand Show data source
Vapor Density
5.5 (vs air) expand Show data source
pKa
4.96 expand Show data source
Organoleptic
cheese; waxy expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
RA6650000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1760 expand Show data source
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
34 expand Show data source
R:34 expand Show data source
R34 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
S:26-28-45-36/37/39 expand Show data source
S1/2 S26 S28 S36/37/39 S45 expand Show data source
EU Classification
C9 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Corrosive (C) expand Show data source
NFPA704
NFPA 704 diagram
1
3
0
expand Show data source
Explode Limits
9 % expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H303-H313 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% (GC) expand Show data source
≥96% expand Show data source
≥97% expand Show data source
≥97.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
96% expand Show data source
97% expand Show data source
97-99% expand Show data source
Grade
analytical standard expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)7COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02190251 external link
Purity: 97-99%
1 ml = approx. 0.90 g
MP Biomedicals - 05211504 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N5502 external link
包装
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N5502.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - W278408 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10, 20 kg in poly drum
Sigma Aldrich - N29902 external link
Packaging
1 L in glass bottle
500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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