(+/-)-4-MERCAPTO-4-METHYL-2-PENTANOL (CED0130817)

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:50 UTC

Update Date

2026-08-23 07:33:11 UTC

Accession Number

CHEM006445

Identification

Common Name

(+/-)-4-MERCAPTO-4-METHYL-2-PENTANOL

Class

Small Molecule

Description

(+/-)-4-MERCAPTO-4-METHYL-2-PENTANOL is an organic compound with the formula C6H14OS and an average molecular weight of 134.24 g/mol. (+/-)-4-MERCAPTO-4-METHYL-2-PENTANOL belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This compound serves industrial roles as a nutrient and a flavouring agent. It is released from or found in two recorded sources related to food, food processing, and cookware, specifically during the treatment of hops and the preparation of vinegar.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Pentanol, 4-mercapto-4-methyl	HMDB
4-Mercapto-4-methyl-2-pentanol	HMDB
4-Methyl-4-sulphanylpentan-2-ol	HMDB

Chemical Formula

C₆H₁₄OS

Average Molecular Mass

134.240 g/mol

Monoisotopic Mass

134.077 g/mol

CAS Registry Number

31539-84-1

IUPAC Name

4-methyl-4-sulfanylpentan-2-ol

Traditional Name

4-methyl-4-sulfanylpentan-2-ol

SMILES

CC(O)CC(C)(C)S

InChI Identifier

InChI=1S/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

InChI Key

FDBQLLMYSACLPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Alkylthiol
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.89 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.01	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.02 m³·mol⁻¹	ChemAxon
Polarizability	15.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-004j-9100000000-39eed5425f0da0ba0d75	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-01dl-9600000000-6e52a48817ae25fb080a	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0159-3900000000-33f6971449b9bb943791	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0159-7900000000-6b1513b64d0c1f1b099d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9200000000-12126cbee2fe967a2a54	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9800000000-e58a29e1ca78cdea79da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9600000000-bab987bc127ef8f3b464	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9100000000-8f2ed81cd6f42d8129d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f8i-9700000000-63012dc1b9ba3ed440ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-9000000000-252a67c6efc74fbbb1f1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-9000000000-f027da0284ec376c7b88	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-8b828d93683e918aff46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9100000000-95115a839b97f5320e95	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-067i-9600000000-66e49b1cb7d7f3c786c3	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1150.0	Log mg/kg	[650:2000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	8.01847
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	49.9792
Click to view 3D structure	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	2.64687
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	29.2713
Click to view 3D structure	Beta-2 adrenergic receptor	Q28044	Bos taurus	Predicted (SEA)	192.521
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	6954.12
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	1850.94
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7467.53
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	2612.46
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	5682.68
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	7011.41
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	2533.14
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	7644.64
Click to view 3D structure	Taste receptor type 2 member 50	P59544	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 45	P59539	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 42	Q7RTR8	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 41	P59536	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 7	Q9NYW3	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 30	P59541	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 60	P59551	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 19	P59542	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 20	P59543	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 1	Q9NYW7	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 40	P59535	Humans	Predicted (SEA)	189.018
Click to view 3D structure	Taste receptor type 2 member 3	Q9NYW6	Humans	Predicted (SEA)	189.018