1-Pentanethiol
Also known as Pentane-1-thiol, n-Amyl mercaptan, Pentyl mercaptan
Key facts
What buyers check first
- Appearance
- Liquid
- Melting point
- -75.7 °C
- Boiling point
- 126.6 °C
- Density
- 0.850 g/cm³ at 20 °C
- Flash point
- 18 °C
- HS code
- 293090
- Category
- Flavor ingredients
- UN number
- UN 1111
What is 1-Pentanethiol?
Plain description, key identifiers and synonyms
1-Pentanethiol is an alkanethiol.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- pentane-1-thiol
- CAS number
- 110-66-7 CAS number cross-checked
- EC number
- 203-789-1
- Molecular formula
- C5H12S
- UNII
- 9A3YK965F3
- MDL number
- MFCD00004907
- InChIKey
- ZRKMQKLGEQPLNS-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
- SMILES (canonical and isomeric)
- CCCCCS
Synonyms
- Pentane-1-thiol
- n-Amyl mercaptan
- Pentyl mercaptan
- Pentanethiol
- n-Thioamyl alcohol
- 1-Pentanthiol
- Pentanethiol, 1-
- UN 1111 (Salt/Mix)
- CH3(CH2)4SH
- 4-01-00-01653 (Beilstein Handbook Reference)
- pentylthiol
- Mercaptopentane
- n-pentanethiol
- n-Pentylthiol
- n-Amylthiol
- Pentanethiols (amyl percaptan)
- Pentanethiols {amyl percaptan}
- 1-n-Pentanethiol
- 1-Pentyl mercaptan
- 1pentanethiol
- nAmyl mercaptan
- nPentylmercaptan
- nThioamyl alcohol
- 2Methyl1butanethiol
- 2Methylbutyl mercaptan
Show all 35 synonymsShow fewer synonyms
- USEPA/OPP Pesticide Code: 100701
- Pentalarm
- Pentylmercaptan
- Thioamyl alcohol
- n-Pentylmercaptan
- 1-Mercaptopentane
- Mercaptan amylique
- n-Pentyl mercaptan
- 1-pentylthiol
- Mercaptan amilique
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
| Appearance | Liquidexp.Measured value |
|---|---|
| Odour | Penetrating, unpleasant odorexp.Measured value |
| Melting point | -75.7 °Cexp.Measured value |
| Boiling point | 126.6 °Cexp.Measured value |
| Density | 0.850 g/cm³ at 20 °Cexp.Measured value |
| Flash point | 18 °Cexp.Measured value |
| Solubility | In water, 156 mg/L at 20 °Cexp.Measured value |
| Vapour pressure | 13.8 mm Hg at 25 °Cexp.Measured value |
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 104.22 g/molcalc.Computed value |
|---|---|
| Exact mass | 104.066 Dacalc.Computed value |
| LogP (octanol/water) | 2.11calc.Computed value |
| Topological polar surface area | 0 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 1calc.Computed value |
| Rotatable bonds | 3calc.Computed value |
| Heavy atoms | 6calc.Computed value |
| Rings | 0calc.Computed value |
| Aromatic rings | 0calc.Computed value |
| Fraction sp3 carbons | 1calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Safety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H225Highly flammable liquid and vapour.
- H302Harmful if swallowed.
- H332Harmful if inhaled.
Precautionary statements (19)
- P210Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.
- P233Keep container tightly closed.
- P240Ground and bond container and receiving equipment.
- P241Use explosion-proof electrical, ventilating and lighting equipment.
- P242Use non-sparking tools.
- P243Take action to prevent static discharges.
- P261Avoid breathing dust, fume, gas, mist, vapours or spray.
- P264Wash skin thoroughly after handling.
- P270Do not eat, drink or smoke when using this product.
- P271Use only outdoors or in a well-ventilated area.
- P280Wear protective gloves, protective clothing, eye protection and face protection.
- P301 + P317If swallowed: Get medical help.
- P303 + P361 + P353If on skin (or hair): Take off immediately all contaminated clothing. Rinse skin with water or shower.
- P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
- P317Get medical help.
- P330Rinse mouth.
- P370 + P378In case of fire: Use appropriate media to extinguish.
- P403 + P235Store in a well-ventilated place. Keep cool.
- P501Dispose of contents and container in accordance with local regulations.
- UN number
- UN 1111
- Transport hazard class
- 3
- Packing group
- II
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Full safety data and first aid1-Pentanethiol suppliers
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- India ManufacturerUnclaimed profile1-PentanethiolGrade, purity and minimum order on requestPrice on request
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- ChinaUnclaimed profile1-PentanethiolGrade, purity and minimum order on requestPrice on request
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Where suppliers are based
7 suppliers in 5 countries
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1-Pentanethiol price
Indicative price range per kg from live supplier offers
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Uses and applications
What the substance is used for, by industry and function
In organic synthesis,.
Reported uses (ppm):
Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 2007) [Table#1324].
Synthesis of organic sulfur compounds, chief constituent of odorant used in gas lines to locate leaks.
N-Pentyl mercaptan is used as an intermediate in the synthesis of organic sulfur compounds and as a synthetic flavoring agent. It is the chief constituent of the odorant used in gas lines to locate leaks.
Industries and functions
Functional uses
- Flavouring and nutrient
How it is made
It is manufactured either from 2-methyl-1-butylisothiourea picrate by conversion to (S)-2-methylbutyl disulfide, followed by reduction to the corresponding thiol using sodium metal in liquid ammonia or by mixing amyl bromide and potassium hydrosulfide in alcohol.
Mixing amyl bromide and potassium hydrosulfide in alcohol.
Thiols can be prepared by a variety of methods. The most-utilized of these synthetic methods for tertiary and secondary thiols is acid-catalyzed synthesis, for normal and secondary thiols, the most-utilized methods are free-radical-initiated, alcohol substitution, or halide substitution, for mercaptoalcohols, the most-utilized method is oxirane addition, and for mercaptoacids and mercaptonitriles, the most-utilized methods are Michael-type additions. (Thiols)
Regulatory status
Inventories, regulations and trade controls that list this substance
United States
- TSCA inventory (USA)Status: Active in US commerce
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code 1-Pentanethiol is traded under.
Organo-sulphur compounds, other
- China40.7%
- United States10.9%
- Japan9.3%
- United States13.3%
- Brazil12.6%
- China6.6%
The HS code shown for 1-Pentanethiol is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
Same formula isomers
Different compounds that share this molecular formula
Frequently asked questions
Quick answers about 1-Pentanethiol, based on the data on this page
What is 1-Pentanethiol?
What is the CAS number of 1-Pentanethiol?
What is the molecular formula and weight of 1-Pentanethiol?
What is 1-Pentanethiol used for?
Is 1-Pentanethiol hazardous?
What is the HS code of 1-Pentanethiol?
Where can I buy 1-Pentanethiol?
Where can I buy 1-Pentanethiol in India?
What is the price of 1-Pentanethiol?
Guides for buyers
Practical guides that help when you source, ship or handle 1-Pentanethiol
- Guide, SafetyHow to read a safety data sheet in 10 minutesA section by section method to pull the essentials out of any 16 section SDS: identity, hazards, composition, storage, PPE, properties, transport and emergency measures.Read
- Guide, Trade and logisticsShipping dangerous goods: UN numbers, classes and packing groupsHow the UN dangerous goods system works for chemicals, from the nine classes and UN numbers to packing groups, UN packaging marks, labels, documents and segregation.Read
- Guide, SafetyGHS pictograms, signal words and hazard statements explainedA practical guide to the nine GHS pictograms, the signal words Danger and Warning, H and P statements, and how to read a chemical label in seconds.Read
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