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623-82-5 molecular structure
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(3R)-3-methylhexanedioic acid

ChemBase ID: 147771
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
C[C@H](CCC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CC[C@H](CC(=O)O)C
InChI:
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1
InChIKey:
SYEOWUNSTUDKGM-RXMQYKEDSA-N

Cite this record

CBID:147771 http://www.chembase.cn/molecule-147771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-methylhexanedioic acid
IUPAC Traditional name
(3R)-3-methylhexanedioic acid
Synonyms
(+)-3-Methylhexanedioic acid
(R)-(+)-3-Methyladipic acid
(+)-3-甲基己二酸
(R)-(+)-3-甲基己二酸
CAS Number
623-82-5
EC Number
210-816-0
MDL Number
MFCD00063200
Beilstein Number
4661826
PubChem SID
24896759
162241954
PubChem CID
2723701

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M27387 external link Add to cart Please log in.
Data Source Data ID
PubChem 2723701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.043116  H Acceptors
H Donor LogD (pH = 5.5) -1.4502734 
LogD (pH = 7.4) -4.929155  Log P 0.7776735 
Molar Refractivity 37.2876 cm3 Polarizability 14.779827 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81-84 °C(lit.) expand Show data source
Boiling Point
230 °C/30 mmHg(lit.) expand Show data source
Optical Rotation
[α]21/D +7.2°, c = 5 in methanol 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
36/37/38 expand Show data source
Safety Statements
26-36 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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Linear Formula
HO2CCH2CH2CH(CH3)CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M27387 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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