4-Methanesulfonyloxybutanol

HCID 39244

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Basic information

CAS: 42729-95-3
Standard SMILES: CS(=O)(=O)OCCCCO
InChIKey: GGASLDTWAZHIGF-UHFFFAOYSA-N
Molecular formula: C5H12O4S
Average molar mass: 168.21 g/mol
Monoisotopic mass: 168.04563003

Overview

hydrolysis product of busulfan which induced mutation to a greater extent than busulfan itself; structure

Names & identifiers

Preferred name: 4-Methanesulfonyloxybutanol
IUPAC: 4-hydroxybutyl methanesulfonate
English name: 1,4-Butanediol, MonoMethanesulfonate
Molecular formula: C5H12O4S
Molecular weight: 168.21

Names & synonyms

42729-95-34-Methanesulfonyloxybutanol1,4-BUTANEDIOL, MONOMETHANESULFONATEDTXSID20195407RefChem:99559DTXCID90117898806-438-64-Hydroxybutyl methanesulfonateBusulfan Impurity 4Busulfan Impurity 9NSC 67176BRN 1858027

Show more names

1,4-Butanediol, 1-methanesulfonateBusulfan Hydroxybutyl Methanesulfonate Impurity4-Methanesulfonyloxybutanol DISCONTINUED, UNSTABLE

1,4-Butanediolmonomethylsulfonsaeure ester [German]starbld00054431,4-Butanediolmonomethylsulfonsaeure ester4-methanesulfonyloxy-butanolSCHEMBL8054749SCHEMBL11980487NSC67176NSC-67176

Database identifiers

CAS: 42729-95-3
PubChem CID: 39244
DTXSID: DTXSID20195407
EC Number: 806-438-6
Nikkaji: J2.756.749E

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 72 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 155

Physicochemical properties

Boiling point: 331.6 · 331.6±25.0 °C(Predicted)
Density: 1.237 · 1.237±0.06 g/cm3(Predicted)
pka: 14.97 · 14.97±0.10(Predicted)
EWG's Food Scores: 1 · 1
Symbol(GHS): 8 · GHS08,GHS06
Signal word: Danger
Hazard statements: 340 · H340-H361-H319-H335-H301-H331-H315-H350-H311
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P201-P202-P281-P308+P313-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS08,GHS06
Hazard statements: H340-H361-H319-H335-H301-H331-H315-H350-H311
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P201-P202-P281-P308+P313-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses4-Methanesulfonyloxybutanol is a hydrolysis product of busulfan (B689900) which is an Alkylating agent with antileukemic activity.

Suppliers24 total

怀化元研达生物技术有限责任公司18711085600 · [email protected]

焦作沃恩生物科技有限责任公司0391-3702345 18739121806 · [email protected]

Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]

Related reactions

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Compound notes

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