Basic information
- CAS
502-42-1- Standard SMILES
O=C1CCCCCC1- InChIKey
CGZZMOTZOONQIA-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Overview
structure
Names & identifiers
- Preferred name
- Cycloheptanone
- IUPAC
- cycloheptanone
- English name
- Cycloheptanone
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
CYCLOHEPTANONE502-42-1KetocycloheptaneSuberoneSuberonKetoheptamethyleneNSC-9471DTXSID8060113QH80295937RefChem:129511DTXCID7040788207-937-6
Show more names
OXOHEPTAMETHYLENECYCLOHEPTANONE 502-42-1SUBEROLoheptanoneSUBERYL ALCOHOL
cycloheptan-1-oneCHEMBL18607cycloheptanonMFCD00004159HSDB 2819NSC 9471EINECS 207-937-6cyclo-heptanone
Database identifiers
- CAS
502-42-1- PubChem CID
- 10400
- DTXSID
DTXSID8060113- ChEMBL
CHEMBL18607- UNII
- QH80295937
- EC Number
- 207-937-6
- Nikkaji
- J6.199I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 76.4
Experimental & physicochemical properties
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesSchoenflies notation
Density0.9508 @ 20 °C/4 °C
SolubilityINSOL IN WATER; SOL IN ETHER, VERY SOL IN ALCOHOL
Boiling Point178.5-179.5 @ 760 MM HG
Refractive IndexINDEX OF REFRACTION: 1.4608 @ 20 °C; MAX ABSORPTION (ALCOHOL): 285 NM (LOG E= 1.30)
Physical DescriptionColorless liquid with a peppermint odor; [Hawley]
Stability/Shelf LifeVOLATILE.
Other Experimental PropertiesDIPOLE MOMENT: 2.98
Physicochemical properties
- Melting point
- -21 °C · -21°C
- Boiling point
- 179 °C · 179 °C (lit.)
- Density
- 0.951 g/mL · 0.951 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.477(lit.)
- Flash point
- 160 °F · 160 °F
- storage temp.
- Flammables area
- form
- Liquid
- color
- Clear colorless to yellow
- Specific Gravity
- 0.951 · 0.951 (20℃)
- Water Solubility
- INSOLUBLE
- Merck
- 14 · 14,2722
- BRN
- 969823 · 969823
- Henry's Law Constant
- 7 · 7.0×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- InChI
- 1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
- InChIKey
- CGZZMOTZOONQIA-UHFFFAOYSA-N
- SMILES
- O=C1CCCCCC1
- CAS DataBase Reference
- 502 · 502-42-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 80295937 · QH80295937
- NIST Chemistry Reference
- Cycloheptanone(502-42-1)
- EPA Substance Registry System
- Cycloheptanone (502-42-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 10 · 10-36/37/38-41-22
- Safety Statements
- 23 · 23-24/25-36-26-39
- RIDADR
- 1987 · UN 1987 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 3325000 · GU3325000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29142990 · 29142990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 3
- Hazardous Substances Data
- 502 · 502-42-1(Hazardous Substances Data)
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.
Danger
H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Cycloheptanone
Status: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23573
Cycloheptanone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire PotentialKETONES ARE GENERALLY QUITE STABLE CHEMICALLY BUT ALL OF THEM ARE FLAMMABLE TO SOME DEGREE. IT IS IMPORTANT...THAT DUE CONSIDERATION BE GIVEN TO THIS PROPERTY IN THEIR INDUSTRIAL HANDLING. /KETONES/
Hazards SummaryEffects in high-dose animal studies include excitement, cardiac arrhythmias, and coma; [RTECS] An irritant; [MSDSonline]
Hazard Classes and CategoriesFlam. Liq. 3 (98%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Natural Pollution SourcesRECENTLY IDENTIFIED COMPONENT OF COFFEE AROMA. /FROM TABLE/
Human Toxicity Excerpts
LIQUID ALICYCLIC HYDROCARBONS WILL DEHYDRATE & DELIPIDIZE SKIN ON REPEATED OR PROLONGED CONTACT & CAUSE DERMATITIS. DIRECT CONTACT...WITH LUNG TISSUE (ASPIRATION) WILL CAUSE PULMONARY EDEMA, PNEUMONITIS & HEMORRHAGE. VAPORS IN SUFFICIENT CONCN WILL CAUSE IRRITATION OF MUCOUS MEMBRANES. /ALICYCLIC HYDROCARBONS/
TOXICOLOGICALLY, THE ALICYCLIC HYDROCARBONS RESEMBLE THEIR OPEN CHAIN RELATIVES, THE ALIPHATIC HYDROCARBONS. IN GENERAL, THEY ARE ANESTHETICS & CNS DEPRESSANTS WITH A RELATIVELY LOW ORDER OF ACUTE TOXICITY. ...CUMULATIVE TOXICITY FROM REPEATED EXPOSURE TO LOW ATMOSPHERIC CONCN IS IMPROBABLE. /ALICYCLIC HYDROCARBONS/
KETONES, USED WIDELY AS SOLVENTS, HAVE NO CURRENT RECOGNIZED GENERAL TOXICOLOGICAL PROPERTIES...CYCLOHEXANONE & ITS ANALOGUES ARE NOT OF TOXIC IMPORTANCE, ALTHOUGH THEY MAY CAUSE TRANSIENT IRRITATION. /KETONES/
Artificial Pollution SourcesISOLATED FROM PROCESSED PORK LIVER WHEN PRESSURE COOKED @ 157 °C. /FROM TABLE/
Probable Routes of Human ExposureINDUSTRIAL EXPOSURE TO COMMON KETONES IS MOST LIKELY TO BE THROUGH INHALATION OF VAPORS OR THROUGH CONTACT WITH LIQUIDS. SWALLOWING IS NOT LIKELY UNLESS THEY ARE STORED IN IMPROPERLY LABELED CONTAINERS. /KETONES/
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GU3325000
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29142990
- risk_code
- 10-36/37/38-41-22
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 23-24/25-36-26-39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- Hazardous Substances Data
- 502-42-1(Hazardous Substances Data)
Chemistry & industry
Pharmacology
Metabolism/Metabolites
NOVEL MINOR (1-2%) METABOLITES...HAVE BEEN DETECTED IN RAT & RABBIT URINE. 2-HYDROXYCYCLOALKYLMERCAPTURIC ACIDS...WHICH WERE PRESENT AS...SULFATES ('DOUBLE CONJUGATES') ARE PRESUMABLY FORMED BY WAY OF DEHYDRATION OF THE CYCLOALKANOLS (MAJOR METABOLITE) TO CYCLOALKENES WITH SUBSEQUENT EPOXIDATION & MERCAPTURATION.
Absorption, Distribution and ExcretionTHEY DO NOT TEND TO ACCUMULATE IN BODY TISSUES... /ALICYCLIC HYDROCARBONS/
Uses & manufacturing
Uses
Used for research and as an intermediate; [Hawley] Used as a food additive; [HSDB]
AS FOOD ADDITIVE
/USED TO SYNTHESIZE/ (14)C-LABELLED FORMS OF THE SPASMOLYTIC AGENT 1-BENZYL-1-(3'-DIMETHYLAMINOPROPOXY)CYCLOHEPTANE FUMARATE...
Methods of ManufacturingPREPARED FROM CYCLOHEXANOL WITH 1-(AMINOMETHYL)CYCLOHEXANOL AS INTERMEDIATE: BLICKE ET AL, J AM CHEM SOC 74, 2924 (1952). OTHER METHODS: ORG SYN COLL VOL IV, 221-228 (1963).
General Manufacturing InformationCycloheptanone: ACTIVE
Applications
UsesCycloheptanone is used as a precursor for the synthesis of pharmaceuticals. A spasmolytic agent and vasodilator is produced from this chemical. They are also used in certain stereospecific enzymatic reactions.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
166 records
Compound notes
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