Cyclopentanethiol
Basic information
- CAS
1679-07-8- Standard SMILES
SC1CCCC1- InChIKey
WVDYBOADDMMFIY-UHFFFAOYSA-N- Molecular formula
- C5H10S
- Average molar mass
- 102.2 g/mol
- Monoisotopic mass
- 102.05032149
Overview
Cyclopentanethiol is an alkanethiol.
Names & identifiers
- Preferred name
- Cyclopentanethiol
- IUPAC
- cyclopentanethiol
- English name
- Cyclopentanethiol
- Molecular formula
- C5H10S
- Molecular weight
- 102.2
Names & synonyms
CYCLOPENTANETHIOL1679-07-8Cyclopentyl mercaptanMercaptocyclopentaneCyclopentylthiolFEMA No. 3262DTXSID1047108BRN 2343861EINECS 216-841-3H279996YO9CYCLOPENTANETHIOL [FHFI]DTXCID9027108
Show more names
FEMA 3262CyclopentanthiolCyclopentanethiol >Cyclopentanethiol 97%CYCLOPENTANETHIOL 97+%mercaptancyclopentylique
4-06-00-00015 (Beilstein Handbook Reference)RefChem:581007216-841-3MFCD00001369cyclopentyl thiolUNII-H279996YO9cyclopen-tanethiolcyclopentane thiol
Database identifiers
- CAS
1679-07-8- PubChem CID
- 15510
- DTXSID
DTXSID1047108- ChEMBL
CHEMBL3186752- ChEBI
CHEBI:173317- UNII
- H279996YO9
- EC Number
- 216-841-3
- Nikkaji
- J43.297K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 37.2
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.920-0.925
Flavoring AgentsEU Flavoring substances
Solubility
758 mg/L @ 25 °C (calc.)
slightly soluble in water; soluble in alcohol and oils
(in ethanol)
Boiling Point
41.00 to 42.00 °C. @ 16.00 mm Hg
131 °C
Refractive Index1.488
Physical Descriptioncolourless liquid
Physicochemical properties
- Melting point
- -117.76 °C · -117.76°C
- Boiling point
- 129 · 129-131 °C/745 mmHg (lit.)
- Density
- 0.955 g/mL · 0.955 g/mL at 25 °C (lit.)
- vapor density
- 0.96 · 0.96 (vs air)
- vapor pressure
- 1 mm · 1 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.4902(lit.)
- FEMA
- 3262 · 3262 | CYCLOPENTANETHIOL
- FLAVIS Number
- 12.029 · 12.029 | Cyclopentanethiol
- Flash point
- 77 °F · 77 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 10.87 · 10.87±0.20(Predicted)
- form
- Liquid
- color
- Clear colorless to pale yellow
- Odor
- 0.01 % · at 0.01 % in propylene glycol. alliaceous onion garlic horseradish vegetable celery eggy
- Odor Type
- alliaceous
- biological source
- synthetic
- Water Solubility
- Slightly soluble in water; soluble in alcohol and oils.
- Specific Heat Capacity
- 1.62 J/ · Cp(liquid): 1.62 J/(g·K), at 25℃
- Sensitive
- Air Sensitive
- JECFA Number
- 516 · 516
- BRN
- 2343861 · 2343861
- InChI
- 1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2
- InChIKey
- WVDYBOADDMMFIY-UHFFFAOYSA-N
- SMILES
- SC1CCCC1
- LogP
- 2.21 · 2.21
- CAS DataBase Reference
- 1679 · 1679-07-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- CYCLOPENTANETHIOL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 279996 YO9 · H279996YO9
- EPA Substance Registry System
- Cyclopentanethiol (1679-07-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Risk Statements
- 10 · 10
- Safety Statements
- 16 · 16-23-24/25
- RIDADR
- 3336 · UN 3336 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 4701000 · GY4701000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- 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
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclopentanethiol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclopentanethiol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GY4701000
- ridadr
- UN 3336 3/PG 3
- hs_code
- 29309090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-23-24/25
- 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)
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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 InformationCyclopentanethiol: INACTIVE
Applications
DescriptionCyclopentanethiol belongs to the class of organic compounds known as alkylthiols. These organic compounds contain the thiol functional group linked to an alkyl chain. Cyclopentanethiol is an alliaceous, celery, and citrus-tasting compound.
UsesCyclopentanethiol has used as a food spice. It is a pharmaceutical intermediate.
Preparation methods
PreparationFrom cyclopentyl bromide and potassium hydrosulfide; by treating cycloalkanone dimethyl dithioacetals with four equivalents of an alkaline metal; from cyclopentyl naphthyl sulfide and an aluminosilicate catalyst.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Cyclopentanethiol is an alkanethiol.
Related reactions
75 records
Compound notes
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