9,10-Dihydroxystearic acid

HCID 89377CAS 120-87-6
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCCCCCC(O)C(O)CCCCCCCC(=O)O
InChIKey
VACHUYIREGFMSP-UHFFFAOYSA-N
Molecular formula
C18H36O4
Average molar mass
316.5 g/mol
Monoisotopic mass
316.26135963

Overview

9,10-dihydroxyoctadecanoic acid is a hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10. It is a hydroxyoctadecanoic acid and a dihydroxy monocarboxylic acid. It is a conjugate acid of a 9,10-dihydroxystearate.

Names & identifiers

Preferred name
9,10-Dihydroxystearic acid
IUPAC
9,10-dihydroxyoctadecanoic acid
English name
9,10-Dihydroxystearic acid
Molecular formula
C18H36O4
Molecular weight
316.48

Names & synonyms

9,10-Dihydroxystearic acid9,10-Dihydroxyoctadecanoic acid120-87-6Dioxystearinsaeure9,10-dihydroxy-octadecanoic acid9,10-Dihydroxystearinsaeure6C8DC6UQ5ACHEBI:28724DTXSID30870475NSC-60305RefChem:548772DTXCID60219717
Show more names
9 10-DIHYDROXYOCTADECANOIC ACIDOctadecanoic acid,9,10-dihydroxyAKOS 236-72
204-432-2MFCD000467269,10-DihydroxystearateOctadecanoic acid, 9,10-dihydroxy-NSC60305DHSAUNII-6C8DC6UQ5AHydroxystearin

Database identifiers

CAS
120-87-6、93923-70-7
PubChem CID
89377
DTXSID
DTXSID30870475
ChEMBL
CHEMBL4747409
ChEBI
CHEBI:28724
EC Number
204-432-2
Nikkaji
J10.071D

Properties

Computed structural properties

XLogP
5.1
Topological polar surface area
77.8 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
4
Rotatable bonds
16
Heavy atoms
22

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physicochemical properties

Melting point
90 °C · 90°C
Boiling point
375.89 °C · 375.89°C (rough estimate)
Density
0.973 · 0.9730 (rough estimate)
refractive index
1.4434 · 1.4434 (estimate)
solubility
25 mg/mL; · DMF: 25mg/mL; DMSO: 10mg/mL; DMSO:PBS (pH 7.2) (1:5): 0.16mg/mL; Ethanol: 5mg/mL
form
A crystalline solid

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.7% (2 of 43) of reports.

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.7%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses9,10-Dihydroxystearic Acid can be useful in metabolomics analysis of differential chemical constituents and α-glucosidase inhibiting activity of Phyllanthus urinaria root, stem, leaf and fruit.

Upstream & downstream products

Suppliers38 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
天津艾诺医药科技有限公司13269213627 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes

DefinitionChEBI: A hydroxy-fatty acid formally derived from stearic acid by hydroxy substitution at positions 9 and 10.

Related reactions

2 records
New reaction record

Linked notes

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