3D Mol Similar

Quinic acid

Iupac Name：(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

CAS No.: 77-95-2

Molecular Weight：192.16658

Modify Date.: 2022-11-02 21:48

Introduction: D(-)-Quinic Acid is used in the synthesis of anti-influenza/anti-swine flu medication. View more+

Request For Quotation

1. Names and Identifiers

1.1 Name: Quinic acid
1.2 Synonyms: (-)-Quinic acid (1α,3R,4α,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1α,3R,4α,5R)- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, [1R-(1α,3α,4α,5β)]- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-,[1R-(1a,3a,4a,5b)]- Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, (-)- (8CI) D-(-)-Quinic acid D-Quinic acid Quinic acid, (-)-

1.3 CAS No.: 77-95-2

1.4 CID: 6508

1.5 EINECS(EC#): 201-072-8

1.6 Molecular Formula: C7H12O6 (isomer)

1.7 Inchi: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1

1.8 InChkey: AAWZDTNXLSGCEK-LNVDRNJUSA-N

1.9 Canonical Smiles: C1C(C(C(CC1(C(=O)O)O)O)O)O

1.10 Isomers Smiles: C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O

2. Properties

2.1 Density: 1.828

2.1 Melting point: 166-168℃

2.1 Boiling point: 438.4 °C at 760 mmHg

2.1 Refractive index: -43.5 ° (C=10, H2O)

2.1 Flash Point: 233.1 °C

2.1 Precise Quality: 192.06300

2.1 PSA: 118.22000

2.1 logP: -2.32140

2.1 Solubility: 290g/l (experimental)

2.2 Appearance: white crystalline powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to light yellow crystal powde

2.5 Color/Form: Powder

2.6 PH: 2.0 (10g/l, H2O, 20℃)

2.7 pKa: 4.27±0.50(Predicted)

2.8 Water Solubility: 400 g/l (20 oC)

2.9 Stability: Stable under normal temperatures and pressures.

2.10 StorageTemp: Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.

3. Use and Manufacturing

3.1 Purification Methods: Quinic acid crystallises from H2O with m 174o, and from EtOH with m 168-169o. [McComsey & Maryanoff J Am Chem Soc 59 2652 1994, pK: Timberlake J Chem Soc 2795 1959, Anet & Reynolds Aust J Chem 8 282 1955, Beilstein 10 III 2407, 10 IV 2257.] Quinic acid Supplier

3.2 Usage: D(-)-Quinic Acid is used in the synthesis of anti-influenza/anti-swine flu medication.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 RIDADR: REM

4.1 WGK Germany: 3

4.1 RTECS: GU8650000

4.1 Safety: Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:22-24/25-36-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:3
HS Code:29181980
Hazardous Substances Data:77-95-2(Hazardous Substances Data)

4.2 Specification: white to light yellow crystal powde
Safety Statements:22-24/25-36-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

1H NMR : 400 MHz in DMSO-d6

1H NMR : Predict

IR : KBr disc

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

77-95-2Total: 44 Synthesis Route

138-59-0 373 Suppliers

77-95-2 78 Suppliers

Literatures:
Helvetica Chimica Acta, , vol. 74, # 4 p. 807 - 818
Yield: null

327-97-9 526 Suppliers

331-39-5 283 Suppliers

77-95-2 78 Suppliers

Literatures:
Chemistry of Natural Compounds, , vol. 46, # 2 p. 303 - 304
Yield: null

327-97-9 526 Suppliers

1258222-08-0

1258222-09-1

331-39-5 283 Suppliers

77-95-2 78 Suppliers

905-99-7 65 Suppliers

Literatures:
Journal of Agricultural and Food Chemistry, , vol. 58, # 24 p. 12578 - 12584
Yield: null

View all

8. Precursor and Product

precursor:

202650-88-2

40983-58-2

215929-13-8

135711-54-5

135711-59-0

91758-26-8

215929-14-9

138-59-0

135711-55-6

91758-25-7

25514-46-9

91758-24-6

212891-05-9

135711-58-9

2280-44-6

191916-39-9

2450-53-5

327-97-9

215929-10-5

View all

product :

204255-02-7

111936-95-9

204255-06-1

138-59-0

32384-33-1

99-96-7

71-43-2

350-29-8

139356-39-1

139356-36-8

35949-53-2

90-02-8

204255-11-8

618-46-2

1768-31-6

615-67-8

859224-74-1

123-31-9

204254-96-6

124-38-9

2922-42-1

2450-53-5

4442-54-0

108-95-2

76374-29-3

View all

9. Other Information

9.0 Usage: D(-)-Quinic Acid is used in the synthesis of anti-influenza/anti-swine flu medication.

10. Computational chemical data

Molecular Weight: 192.16658g/mol
Molecular Formula: C₇H₁₂O₆
Compound Is Canonicalized: True
XLogP3-AA: -2.4
Exact Mass: 192.06338810
Monoisotopic Mass: 192.06338810
Complexity: 203
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 5
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 118
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 2
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADFSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAFAAABAAHK7DTOAAAAAAAAAABCAAIQAACAAAAAAAAAAA==

11. Recommended Suppliers

Global77SuppliersView all >>

Amitychem Corporation Diamond member

3YRS

Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
Tel:86-592-8883942
Email:sale@amitychem.com

Factory Supply 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

Purity:99%Packing: 200kg/bag FOB
Price: 0.1 USD/kilogram
Time: 2023/03/01

Inquire

Dayang Chem (Hangzhou) Co., Ltd. Diamond member

12YRS

Products:Chemical products
Tel:86-571-88938639
Email:sales-gc@dycnchem.com

D(-)-Quinic Acid

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2023/04/23

Inquire

Jilin Tely Imp & Exp Co., Ltd Audited Suppliers

Products:Pharmaceutical raw materials,Chemical reagent, Food aditives,Plant ExtracPharmaceutical and pesticide intermediates.
Tel:86-431-81915458

Cyclohexanecarboxylicacid, 1,3,4,5-tetrahydroxy-, (-)- (8CI)

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/gram
Time: 2023/05/17

Inquire

Chengdu Herbpurify CO.,LTD Audited Suppliers

Products:phytochemicals; natural plant active ingredient monomer;reference standards of TCM(Traditional Chinese Medicine)
Tel:86-28-85249238

Quinic acid

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/gram
Time: 2020/11/02

Inquire

Wuhan Haizheng Industry & Trade Development Co. Ltd Audited Suppliers

Products:medical intermediateadditives of cosmetics(CAS NO.127-82-2)plasticizer(CAS NO.1732-10-1)additives using welting(CAS NO.635-51-8)food additives for nutrient supplements,antiseptic substance
Tel:86-27-88660577

?1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2017/05/24

Inquire

12. Realated Product Infomation

879305-14-3 3,5-Dicaffeoyl-epi-quinic acid

115919-31-8 QUINIC ACID,(3R,5R)-1,3,4,5-TETRAHYDROXY-CYCLOHEXANECARBOXYLIC ACID

71010-76-9 Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid

68130-55-2 Hexanedioic acid, mixed esters with decanoic acid, heptanoic acid, octanoic acid and pentaerythritol

68130-51-8 Decanoic acid, mixed esters with heptanoic acid, isovaleric acid, octanoic acid and pentaerythritol

24939-03-5 Polyinosinic acid-polycytidylic acid

68441-66-7 Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid

Recently Updated : 143033-23-2 902168-02-9 945745-76-6 1820683-15-5 2415223-15-1 144066-46-6 946842-77-9 948644-98-2 948711-00-0 948769-57-1