Cyclopentanethiol

HCID 15510CAS 1679-07-8

Substructure search Find similar structures

Basic information

Standard SMILES: SC1CCCC1
InChIKey: WVDYBOADDMMFIY-UHFFFAOYSA-N
Molecular formula: C5H10S
Average molar mass: 102.2 g/mol
Monoisotopic mass: 102.05032149

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 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 37

Experimental & physicochemical properties

Density0.920-0.925

Solubility · 3 items

758 mg/L @ 25 °C (calc.)

slightly soluble in water; soluble in alcohol and oils

(in ethanol)

Boiling Point · 2 items

41.00 to 42.00 °C. @ 16.00 mm Hg

131 °C

Refractive Index1.488

Physical Descriptioncolourless liquid

Kovats Retention Index · 2 items

829

1107；1111；1133；1139.1

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

GHS classification

GHS Classification · 5 items

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

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%)

Regulatory information

Regulatory Information · 3 items

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

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 · 3 items

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.