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(+)-1,3-Butanediol

(+)-1,3-Butanediol structure

CAS No:
24621-61-2
Formula:
C4H10O2
Chemical Name:
(+)-1,3-Butanediol
Synonyms:
1,3-Butanediol,(3S)-;1,3-Butanediol,(S)-(+)-;1,3-Butanediol,(S)-;(3S)-1,3-Butanediol;D-Butane-1,3-diol;(+)-1,3-Butanediol;(+)-(S)-1,3-Butanediol;(S)-1,3-Butanediol;(S)-(+)-1,3-Butanediol;(S)-2,4-Butanediol;(S)-(+)-1,3-Butandiol;(3S)-Butane-1,3-diol
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

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Description

Colorless to light yellow liqui

(S)-butane-1,3-diol is a butane-1,3-diol of S-configuration. It is an enantiomer of a (R)-butane-1,3-diol.

(+)-1,3-Butanediol Basic Attributes

Molecular Weight：

90.12

Exact Mass：

90.12

EC Number：

246-363-0

HScode：

2905399090

Characteristics

PSA：

40.5

XLogP3：

-0.4

Density：

1.005 g/mL at 25ºC(lit.)

Melting Point：

0ºC

Boiling Point：

207°C at 760 mmHg

Flash Point：

121ºC

Refractive Index：

1.44

Water Solubility：

1000000 mg/L (at 25 °C)

Vapor Pressure：

0.06 mm Hg ( 20 °C)

PKA：

15.1(at 25 °C)

Dissociation Constants：

15.1 (at 25 °C)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

26-36-24/25

Marks：

Xi: Irritant;

Stability/Shelf Life：

hygroscopic

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (97.44%): 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 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

(+)-1,3-Butanediol Use and Manufacturing

S- (+)-1, 3-butanediol (96 mg, 1.065 mmol) in 3 ml of pyridine was cooled in an ice-water bath and 4, 4'-dimethoxytrityl chloride (430 mg, 1.27 mmol) was added thereto. The resulting mixture was stirred for 6 hours at room temperature. 10 ml of 5% NAHCO3 was added thereto and the resulting solution was extracted with 15 ml of ethyl acetate. The organic layer was dried over MGS04 and evaporated under a reduced pressure. The resulting yellow liquid residue was purified by silica gel column chlomatography (eluent-ethyl acetate: hexane = 1: 3) to obtain the title compound (401 mg, 1.02 mmol) in a yield of 96%. Rf= 0.3 (ethyl acetate: Hexane = 1 : 2); IR (NACI) nu (cm-1) 3462, 3059, 3034, 2959, 2927, 2848, 2835, 1607, 1508, 1250; 1H NMR (Acetone-d6) delta 7.49 (br, 1H), 7.46 (br, 1H), 7.36-7. 18 (m, 7H), 6.86 (t, 2H, J=2. 6Hz), 6.84 (t, 2H, J=2.6Hz), 3.93 (br, 1H), 3.73 (s, 6H), 3. 50 (br, 1H), 3.28-3. 14 (m, 2H), 1.73 (m, 2H), 1. 11 (d, 3H, J=6. 2Hz) ; 13C-NMR (75.5 MHz, Acetone-d6) delta 158. 1, 145. 3, 136. 1, 136.0, 129.5, 127. 6, 127.2, 126. 1, 112.5, 85. 4, 64. 2, 60. 6, 54. 2, 39.0, 23.1; MS-FAB (m/z): [M] + calcd for C25H28O4, 392; found 392.; [alpha] 21D = +17. 6 (c 1.0, CHCl3)

Computed Properties

Molecular Weight:90.12
XLogP3:-0.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:90.068079557
Monoisotopic Mass:90.068079557
Topological Polar Surface Area:40.5
Heavy Atom Count:6
Complexity:28.7
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Recommended Suppliers of (+)-1,3-Butanediol

Zhejiang Zetian Fine Chemical Co., Ltd. Contact Supplier

CN
8 YRS

Business licensed

Distributor Supplier of Garenoxacinmesylatehydrate,Ethyl7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-o,(R)-5-bromo-1-methyl-2-Tritylisoindoline,(R)-(1-methyl-2-trityl-isoindolin-5-yl)boronicacid,(R)-2-(1-methyl-2-trityl-isoindolin-5-yl)-1,3,6,2-

(S)-butane-1,3-diol 98%

CAS No.: 24621-61-2

Grade: Pharmaceutical Grade

Content: 98%

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