3-(Methylsulfonyl)-1-propanol

HCID 200424

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Basic information

CAS: 2058-49-3
Standard SMILES: CS(=O)(=O)CCCO
InChIKey: XPXXXQZNUQAFQY-UHFFFAOYSA-N
Molecular formula: C4H10O3S
Average molar mass: 138.19 g/mol
Monoisotopic mass: 138.03506518

Names & identifiers

Preferred name: 3-(Methylsulfonyl)-1-propanol
IUPAC: 3-methylsulfonylpropan-1-ol
English name: Methyl-(3-hydroxypropyl) sulfone
Molecular formula: C4H10O3S
Molecular weight: 138.19

Names & synonyms

3-(METHYLSULFONYL)-1-PROPANOLRefChem:495574803-168-02058-49-33-(Methylsulfonyl)propan-1-ol1-Propanol, 3-(methylsulfonyl)-3-methylsulfonylpropan-1-ol3-methanesulfonylpropan-1-olMFCD01696727BA 27693-Hydroxypropyl methyl sulfoneBRN 1924645

Show more names

3-hydroxypropylmethylsulfone3-(methylsulfonyl)-1-propano3-(Methanesulfonyl)-1-propanolMethyl-(3-hydroxypropyl) sulfone3-(Methylsulfonyl)-1-propanol - [M6981]

3-methylsulphonylpropanolSCHEMBL483803-methylsulphonylpropan-1-olSCHEMBL181259SCHEMBL4451703-methanesulfonyl-propan-1-ol1-(methylsulfonyl)propan-3-ol3-(Methanesulfonyl)propan-1-ol

Database identifiers

CAS: 2058-49-3
PubChem CID: 200424
DTXSID: DTXSID90174587
EC Number: 803-168-0
Nikkaji: J1.049.405B

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 130

Physicochemical properties

Boiling point: 349.4 · 349.4±25.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 14.57 · 14.57±0.10(Predicted)
form: solid
color: White to off-white
InChI: InChI=1S/C4H10O3S/c1-8(6,7)4-2-3-5/h5H,2-4H2,1H3
InChIKey: XPXXXQZNUQAFQY-UHFFFAOYSA-N
SMILES: C(O)CCS(C)(=O)=O
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H319
Precautionary statements: 301 · P301+P310-P305+P351+P338
Hazard Codes: T
Risk Statements: 25 · 25-36
Safety Statements: 26 · 26-45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 2905599890 · 2905599890
Toxicity: 50 · mouse,LD50,intravenous,> 5gm/kg (5000mg/kg),Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 242, 1971.

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2905599890
Toxicity: mouse,LD50,intravenous,> 5gm/kg (5000mg/kg),Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 30, Pg. 242, 1971.
risk_code: 25-36
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 26-45
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard statements: H301-H319
Precautionary statements: P301+P310-P305+P351+P338