CAS 505-10-2 3-(Methylthio)-1-propanol (HCID 10448)

Overview

3-methylthiopropanol is an alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation. It has a role as a Saccharomyces cerevisiae metabolite. It is an aliphatic sulfide and a methyl sulfide. It is functionally related to a propan-1-ol.

Names & identifiers

Preferred name: 3-(Methylthio)-1-propanol
IUPAC: 3-methylsulfanylpropan-1-ol
English name: 3-Methylthiopropanol
Molecular formula: C4H10OS
Molecular weight: 106.19

Names & synonyms

Methionol505-10-23-(Methylthio)-1-propanol3-(METHYLTHIO)PROPANOL1-Propanol, 3-(methylthio)-3-Hydroxypropyl methyl sulfide3-Methylmercapto-1-propanolgamma-Methylmercaptopropyl alcoholFEMA No. 3415H1E1U441XXNSC-2859DTXSID7060128

Show more names

3-(methylsulfanyl)propanolFEMA 34153-Methionol3-Methylthio-1-propanol>=98.0%MethinolMethionol>

RefChem:811746DTXCID4040846208-004-63-methylthiopropanol3-(methylthio)propan-1-ol3-(methylsulfanyl)propan-1-ol3-Methylthio-1-propanol3-methylsulfanylpropan-1-ol

Database identifiers

CAS: 505-10-2
PubChem CID: 10448
DTXSID: DTXSID7060128
ChEMBL: CHEMBL332887
ChEBI: CHEBI:49019
UNII: H1E1U441XX
EC Number: 208-004-6
Nikkaji: J97.164B

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 6
Formal charge: 0
Complexity: 23.5

Experimental & physicochemical properties

FragrancesFragrance Ingredient (3-(Methylthio)propanol) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.027-1.033

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

slightly soluble in water; soluble in alcohol, propylene glycol and oils

(in ethanol)

Boiling Point · 2 items

89.00 to 90.00 °C. @ 13.00 mm Hg

195 °C; 93-94 °C (17mm Hg)

Physicochemical properties

Melting point: -100 °C · -100°C (estimate)
Boiling point: 89 · 89-90 °C13 mm Hg(lit.)
Density: 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.49(lit.)
FEMA: 3415 · 3415 | 3-(METHYLTHIO)PROPANOL
FLAVIS Number: 12.062 · 12.062 | 3-(Methylthio)propan-1-ol
Flash point: 195 °F · 195 °F
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka: 14.87 · 14.87±0.10(Predicted)
form: liquid (estimate)
Specific Gravity: 1.03 · 1.03
color: Clear Colorless to Light Yellow
Odor: 0.1 % · at 0.10 % in propylene glycol. sulfurous onion sweet soup vegetable
Odor Type: meaty
biological source: synthetic
JECFA Number: 461 · 461
InChI: 1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
InChIKey: CZUGFKJYCPYHHV-UHFFFAOYSA-N
SMILES: CSCCCO
LogP: 0.4 · 0.40
CAS DataBase Reference: 505 · 505-10-2(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 3 · 3-(METHYLTHIO)PROPANOL
FDA UNII: 1 E1U441XX · H1E1U441XX
NIST Chemistry Reference: 1 · 1-Propanol, 3-(methylthio)-(505-10-2)
EPA Substance Registry System: Methionol (505-10-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-24/25-36/37/39
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 48.2% (81 of 168) of reports.

Warning

H315 (51.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 168 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 1-Propanol, 3-(methylthio)-

Regulation (EC) No 1831/2003 (amended)

1-Propanol, 3-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (51.8%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-24/25-36/37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 5 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1-Propanol, 3-(methylthio)-: ACTIVE

Applications · 5 items

Description3-(Methylthio)propanol has a powerful sweet soup or meat-like odor and flavor in high dilution. May be prepared from propylene chlorhydrin and sodium hydrosulfide.

OccurrenceReported found in fermented soy sauce, tomatoes, grape wines, apple, melon, pineapple, asparagus, rye bread, cheeses, cured pork, beer, cognac, malt whiskey, cider, sherry, coffee, litchi, shrimp and apple brandy

Uses3-(Methylthio)-1-propanol is used in the meat essence composition.

Uses3-Methylthiopropanol is used in the meat essence composition.It is also used in meat, potato, and cheese flavorings.

General Description3-(Methylthio)-1-propanol is a volatile sulfur flavor compound mainly found in wine and soy sauce.

Preparation methods

PreparationFrom propylene chlorhydrin and sodium hydrosulfide

Upstream & downstream products

Upstream raw materials

Downstream products

3-(Methylthio)propionaldehyde METHYL-(3-HYDROXYPROPYL) SULFONE

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

Additional notes

DefinitionChEBI: An alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation.