Basic information
- CAS
21643-38-9- Standard SMILES
CCCCCCc1ccc(C(=O)O)cc1- InChIKey
CPEPWESLFZVUEP-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 4-Hexylbenzoic acid
- IUPAC
- 4-hexylbenzoic acid
- English name
- 4-Hexylbenzoic acid
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
4-Hexylbenzoic acidBenzoic acid, 4-hexyl-4-n-Hexylbenzoic acidp-Hexylbenzoic acidp-n-Hexylbenzoic acidBENZOIC ACID, p-HEXYL-VF567YY01PEINECS 244-490-6NSC 172887NSC-172887BRN 2046454UNII-VF567YY01P
Show more names
p-hexyl-benzoicaci4-hexyl-benzoicacip-Hexybenzoic acid4-HexylbenzoicAcid>LABOTEST-BB LT001590284-Hexylbenzoic acid,96%
DTXSID70667204-09-00-01934 (Beilstein Handbook Reference)RefChem:99105DTXCID8036526244-490-6CPEPWESLFZVUEP-UHFFFAOYSA-N21643-38-9MFCD00013997
Database identifiers
- CAS
21643-38-9- PubChem CID
- 30725
- DTXSID
DTXSID7066720- ChEMBL
CHEMBL390624- UNII
- VF567YY01P
- EC Number
- 244-490-6
- Nikkaji
- J42.049B
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 95 · 95-97 °C
- Boiling point
- 334.43 °C · 334.43°C (estimate)
- Density
- 1.0041 · 1.0041 (estimate)
- refractive index
- 1.5211 · 1.5211 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- form
- liquid crystal
- pka
- 4.36 · 4.36±0.10(Predicted)
- color
- Slightly beige
- BRN
- 2046454 · 2046454
- InChI
- 1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
- InChIKey
- CPEPWESLFZVUEP-UHFFFAOYSA-N
- SMILES
- CCCCCCc1ccc(cc1)C(O)=O
- LogP
- 5.01 · 5.010 (est)
- CAS DataBase Reference
- 21643 · 21643-38-9(CAS DataBase Reference)
- FDA UNII
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH1485000
- hs_code
- 29163990
- risk_code
- 36/37-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-hexyl-: INACTIVE
Applications
UsesIntermediates of Liquid Crystals
Suppliers77 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [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]
INTATRADE GmbH+49 3493/605464 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
6 records
Compound notes
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