Basic information
- CAS
103904-73-0- Standard SMILES
C=CCC=CCC=CCCCCCCCc1cccc(O)c1C(=O)O- InChIKey
QUVGEKPNSCFQIR-UHFFFAOYSA-N- Molecular formula
- C22H30O3
- Average molar mass
- 342.5 g/mol
- Monoisotopic mass
- 342.21949481
Overview
2-Hydroxy-6-pentadeca-8,11,14-trienyl benzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid.
Names & identifiers
- Preferred name
- 2-Hydroxy-6-pentadeca-8,11,14-trienylbenzoic acid
- IUPAC
- 2-hydroxy-6-pentadeca-8,11,14-trienylbenzoic acid
- English name
- Anacardic acid C15:3
- Molecular formula
- C22H30O3
- Molecular weight
- 342.47
Names & synonyms
2-hydroxy-6-pentadeca-8,11,14-trienyl benzoic acidSCHEMBL1547202-hydroxy-6-pentadeca-8,11,14-trienylbenzoic acidCHEBI:181219103904-73-0DEA90473NCI60_0128906-?[8(Z)?,11(Z),14(Z)-?Pentadecatrienyl]?-salicylic acidAnacardic acid C15:3(15:3)-Anacardic acidAnacardic Acid Triene(15:3)-Anacardic acid >=85% (LC/MS-ELSD)
Show more names
2-hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid2-hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-yl-benzoicacidBenzoic acid, 2-hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-yl-
Database identifiers
- CAS
103904-73-0- PubChem CID
- 152243
- ChEBI
CHEBI:181219- EC Number
- 106-599-6
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Boiling point
- 498.3 · 498.3±45.0 °C(Predicted)
- Density
- 1.037 · 1.037±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 20 mg/mL; · DMF: 20 mg/mL; DMSO: 15 mg/mL; Ethanol: 22 mg/mL; Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/mL
- form
- A neat oil
- pka
- 3.08 · 3.08±0.30(Predicted)
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChI
- 1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-
- InChIKey
- QUVGEKPNSCFQIR-UTOQUPLUSA-N
- SMILES
- OC(=O)c1c(O)cccc1CCCCCCC\C=C/C\C=C/CC=C
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- Hazard statements
- 413 · H413
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 · Aquatic Chronic 4
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H413
- Hazard Classifications
- Aquatic Chronic 4
Chemistry & industry
Applications
Usesmetabolomicsvitamins, nutraceuticals, and natural products
Upstream & downstream products
Upstream raw materials
Suppliers11 total
宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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