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1,2,4-Butanetriol

1,2,4-Butanetriol structure

CAS No:
3068-00-6
Formula:
C4H10O3
Chemical Name:
1,2,4-Butanetriol
Synonyms:
1,2,4-Butanetriol;Triol 124;1,3,4-Butanetriol;1,2,4-Trihydroxybutane;2-Deoxyerythritol;(±)-1,2,4-Butanetriol;NSC 60197;Butan-1,2,4-triol;6810-31-7
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

clear yellow to slightly brownish liquid

1,2,4-butanetriol is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as a bacterial xenobiotic metabolite and an Escherichia coli metabolite. It derives from a hydride of a butane.

1,2,4-Butanetriol Basic Attributes

Molecular Weight：

106.121

Exact Mass：

106.12

EC Number：

221-323-5

NSC Number：

60197

DSSTox ID：

DTXSID8044416

HScode：

2905499000

Characteristics

PSA：

60.7

XLogP3：

-2.09

Density：

1.1772 g/cm³ @ Temp: 19.64 °C

Melting Point：

-20ºC

Boiling Point：

167-168 °C @ Press: 11 Torr

Flash Point：

153.9±16.4 °C

Refractive Index：

1.487

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

RTECS Number：

EK7176000

Marks：

Xi:Irritant;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 92 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1,2,4-butanetriol

1,2,4-Butanetriol Use and Manufacturing

Manufacturing Info：

1,2,4-Butanetriol: ACTIVE

Computed Properties

Molecular Weight:106.12
XLogP3:-1.4
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:106.062994177
Monoisotopic Mass:106.062994177
Topological Polar Surface Area:60.7
Heavy Atom Count:7
Complexity:37.9
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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