Basic information
- CAS
38289-29-1- Standard SMILES
CCCCCC1CCC(C(=O)O)CC1- InChIKey
RVLAXPQGTRTHEV-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- 4-Pentylcyclohexanecarboxylic Acid
- IUPAC
- 4-pentylcyclohexane-1-carboxylic acid
- English name
- trans-4-Pentylcyclohexanecarboxylic acid
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
4-Pentylcyclohexanecarboxylic acid38792-89-1RefChem:526262690-175-5trans-4-Pentylcyclohexanecarboxylic acid38289-29-14-pentylcyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 4-pentyl-trans-4-n-Pentylcyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-pentyl-, trans-(1s,4r)-4-pentylcyclohexane-1-carboxylic acidMFCD00466238
Show more names
5HA5DAZLI-1153trans-4-Pentylcyclohtrans-4-Pentylhexahydrobenzoic acid4β-Amylcyclohexane-1α-carboxylic acidrans-4-Pentylcyclohexanecarboxylicacitrans-4-amylcyclohexanecarboxylic acid
4-n-Pentylcyclohexane carboxylic acidMFCD00009964ZLI 1153S86CWG6K6QSCHEMBL503717MLS0000846644-amylcyclohexanecarboxylic acid4-Pentylcyclohexylcarboxylic acid
Database identifiers
- CAS
38289-29-1、38792-89-1- PubChem CID
- 98882
- DTXSID
DTXSID10192061- ChEMBL
CHEMBL1375979- UNII
- S86CWG6K6Q
- EC Number
- 626-251-1、690-175-5
- Nikkaji
- J52.439E、J52.440I、J75.386F
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 51 · 51-53 °C (lit.)
- Boiling point
- 295.63 °C · 295.63°C (rough estimate)
- Density
- 0.959 · 0.9590 (rough estimate)
- refractive index
- 1.472 · 1.4720 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- almost transparency in Methanol
- form
- powder to crystal
- pka
- 4.94 · 4.94±0.10(Predicted)
- color
- White to Almost white
- InChI
- 1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-
- InChIKey
- RVLAXPQGTRTHEV-XYPYZODXSA-N
- SMILES
- CCCCC[C@@H]1CC[C@H](CC1)C(O)=O
- CAS DataBase Reference
- 38289 · 38289-29-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (25%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29162090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Applications
Usestrans-4-Pentylcyclohexanecarboxylic acid has been used in preparation of:4-[(2-(trans-4-pentylcyclohexyl)ethyl]phenol4-[(4-trans-pentyl-cyclohexanecarbonyl)-(4-pyridin-4-yl-benzyl)-amino]-piperidine-1-tert-butyl carbamate2-cyano-1-benzofuran-5-yl trans-4-pentylcyclohexanecarboxylate
UsesIntermediates of Liquid Crystals
Suppliers26 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Aladdin Scientific[email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
海济医药科技（苏州）有限公司18012778619 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
泰州精英化成医药科技有限公司523-86810021 18921709486 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
成都华纯科技有限公司
Related reactions
20 records
Compound notes
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