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124-04-9 molecular structure
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hexanedioic acid

ChemBase ID: 102960
Molecular Formular: C6H10O4
Molecular Mass: 146.1412
Monoisotopic Mass: 146.0579088
SMILES and InChIs

SMILES:
OC(=O)CCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCC(=O)O
InChI:
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKey:
WNLRTRBMVRJNCN-UHFFFAOYSA-N

Cite this record

CBID:102960 http://www.chembase.cn/molecule-102960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexanedioic acid
IUPAC Traditional name
adipic acid
Synonyms
1,4-Butanedicarboxylic acid
Hexanedioic acid
ADIPIC ACID FREE ACID
hexane-1,6-dicarboxylic acid
adipic acid
ADI-PURE® LGA adipic acid
ADI-PURE® high purity adipic acid
Adipic acid
Butane-1,4-dicarboxylic acid
ADI-PURE® LGA 己二酸
ADI-PURE® 高纯度己二酸
肥酸
己二酸
ADI-PURE® 高纯己二酸
CAS Number
124-04-9
EC Number
204-673-3
MDL Number
MFCD00004420
Beilstein Number
1209788
Merck Index
14162
PubChem SID
24900799
162090584
24845230
24856704
24890679
PubChem CID
196
CHEBI ID
30832
CHEMBL
1157
Chemspider ID
191
FEMA ID
2011
KEGG ID
D08839
Unique Ingredient Identifier
76A0JE0FKJ
Wikipedia Title
Adipic_acid
Council of Europe Number
26
Flavis Number
8.026
E Number
E355

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9174685  H Acceptors
H Donor LogD (pH = 5.5) -1.9542978 
LogD (pH = 7.4) -5.3871665  Log P 0.49065435 
Molar Refractivity 32.739 cm3 Polarizability 12.971139 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
fairly soluble in water expand Show data source
methanol: soluble0.1 g/mL, clear, colorless expand Show data source
Apperance
White crystals (monoclinic) expand Show data source
Melting Point
151.2 °C expand Show data source
151-154 °C expand Show data source
151-154 °C(lit.) expand Show data source
151-155°C expand Show data source
152.1°C expand Show data source
Boiling Point
265 °C/100 mmHg(lit.) expand Show data source
330.5 °C at 1013 hPa expand Show data source
337.5°C expand Show data source
ca 205°C/3mm expand Show data source
Flash Point
196 °C expand Show data source
196°C(384°F) expand Show data source
198 °C (closed cup and DIN 51584) expand Show data source
384.8 °F expand Show data source
Auto Ignition Point
420 °C (788 °F) expand Show data source
422 °C expand Show data source
788 °F expand Show data source
Density
1.34 g/cm3 at 15 °C expand Show data source
1.36 g/cm3 expand Show data source
1.360 expand Show data source
Vapor Pressure
.097 hPa at 18.5 °C expand Show data source
1 mmHg ( 159.5 °C) expand Show data source
Vapor Density
5 (vs air) expand Show data source
5.04 (air = 1) expand Show data source
pKa
4.43, 5.41 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AU8400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3077 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
9 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
36 expand Show data source
R:36 expand Show data source
R36 expand Show data source
EU Classification
M7 expand Show data source
EU Hazard Identification Number
13 expand Show data source
Emergency Response Guidebook(ERG) Number
171 expand Show data source
TSCA Listed
expand Show data source
EU Index
607-144-00-9 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source
LD50
3600 mg/kg (rat) expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (175.300) expand Show data source
FDA 21 CFR (175.320) expand Show data source
FDA 21 CFR (176.170) expand Show data source
FDA 21 CFR (176.180) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥99.0% (HPLC) expand Show data source
≥99.5% expand Show data source
≥99.6% expand Show data source
95+% expand Show data source
99% expand Show data source
99.6-101.0% (calc. to the dried substance) expand Show data source
Grade
NI expand Show data source
puriss. expand Show data source
SAJ special grade expand Show data source
TraceCERT® expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
passes test for appearance of solution expand Show data source
Ignition Residue
≤0.002% (as SO4) expand Show data source
≤0.05% expand Show data source
Impurities
≤0.001% heavy metals (as Pb) expand Show data source
≤0.2% water (Karl Fischer) expand Show data source
residual solvents, complies expand Show data source
Cation Traces
As: ≤3 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
Hg: ≤1 mg/kg expand Show data source
Pb: ≤10 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
nitrate (NO3-): ≤30 mg/kg expand Show data source
sulfate (SO42-): ≤500 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Loss on Drying
≤0.2% loss on drying, 105 °C expand Show data source
Quality
meets analytical specification of Ph.Eur., BP, NF, E 355 expand Show data source
Linear Formula
HOOC(CH2)4COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150101 external link
Crystalline
Free Acid
Sigma Aldrich - A26357 external link
Packaging
1, 3 kg in poly bottle
25, 100, 500 g in poly bottle
Legal Information
ADI-PURE is a registered trademark of Invista North America S.a.r.l.
Sigma Aldrich - 240524 external link
Legal Information
DuPont product
ADI-PURE is a registered trademark of Invista North America S.a.r.l.
Sigma Aldrich - W201103 external link
Packaging
1 kg in poly bottle
Packaged in glass bottles
1 sample in glass bottle
5, 10 kg in fiber drum
Sigma Aldrich - 89143 external link
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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