Basic information
- Standard SMILES
O=C(O)CC1CCCCC1- InChIKey
LJOODBDWMQKMFB-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Overview
Cyclohexylacetic acid is a monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent. It is functionally related to an acetic acid.
Names & identifiers
- Preferred name
- Cyclohexaneacetic acid
- IUPAC
- 2-cyclohexylacetic acid
- English name
- Cyclohexylacetic acid
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
CYCLOHEXYLACETIC ACIDCyclohexaneacetic acid5292-21-72-cyclohexylacetic acidCyclohexylethanoic acidFEMA No. 2347V43K3TO0HNNSC-2159DTXSID7063762CHEBI:37277RefChem:580487DTXCID8041327
Show more names
FEMA 3531FEMA 2347NCI 204816AKOS BBS-000037232-cyclohexylacetateTIMTEC-BB SBB008550RARECHEM AL BO 1301
226-132-0cyclohexyl acetic acidMFCD00001518Hexahydrophenylacetic acidCyclohexane-acetic acidAI3-14243WLN: L6TJ A1VQCyclohexaneacetic acid, >=98%
Database identifiers
- CAS
5292-21-7- PubChem CID
- 21363
- DTXSID
DTXSID7063762- ChEBI
CHEBI:37277- UNII
- V43K3TO0HN
- EC Number
- 226-132-0
- Nikkaji
- J48.532B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
LogP
2.850
2.31
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.001-1.009
Flavoring AgentsEU Flavoring substances
Solubility
2.88 mg/mL at 25 °C
Slightly soluble in water
Miscible at room temperature (in ethanol)
Boiling Point
242.00 to 243.00 °C. @ 760.00 mm Hg
242 °C
Melting Point33 °C
Refractive Index1.459-1.467
Physical Description
Solid
Colourless crystalline mass or white crystals; sharp acetic odour
Physicochemical properties
- Melting point
- 29 · 29-31 °C(lit.)
- Boiling point
- 242 · 242-244 °C(lit.)
- Density
- 1.007 g/mL · 1.007 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.463(lit.)
- FEMA
- 2347 · 2347 | CYCLOHEXANEACETIC ACID
- FLAVIS Number
- 8.034 · 08.034 | Cyclohexylacetic acid
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1 · pK1:4.51 (25°C)
- form
- Low Melting Solid
- color
- White to pale yellow
- Odor
- sharp acetic fatty cheese musty powdery honey caramel
- Odor Type
- acidic
- biological source
- synthetic
- JECFA Number
- 965 · 965
- BRN
- 2041326 · 2041326
- Major Application
- flavors and fragrances
- InChI
- 1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
- InChIKey
- LJOODBDWMQKMFB-UHFFFAOYSA-N
- SMILES
- OC(=O)CC1CCCCC1
- LogP
- 2.85 · 2.85
- CAS DataBase Reference
- 5292 · 5292-21-7(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- CYCLOHEXANEACETIC ACID
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 43 K3TO0HN · V43K3TO0HN
- NIST Chemistry Reference
- Cyclohexaneacetic acid(5292-21-7)
- EPA Substance Registry System
- Cyclohexaneacetic acid (5292-21-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 8370000 · GU8370000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29162090 · 29162090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Cyclohexaneacetic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexaneacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GU8370000
- hs_code
- 29162090
- risk_code
- 37/38-41-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationCyclohexaneacetic acid: ACTIVE
Applications
UsesCyclohexylacetic acid is occasionally used in flavor compositions, mainly for imitation Butter and fruit.
General DescriptionCyclohexaneacetic acid is used as a flavoring agent in the food industry.
Preparation methods
PreparationCyclohexylacetic acid is prepared by hydrogenation of Phenylacetic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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HBCChem, Inc.+1-510-219-6317 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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泰州葛林美克医药科技有限公司0514-86654616 15366892466 · [email protected]
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嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
Additional notes
DefinitionChEBI: A monocarboxylic acid consisting of cyclohexane carrying a carboxymethyl substituent.
Related reactions
109 records
Linked notes
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