Name: Dihydrotachysterol
SKU: 67-96-9

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Basic Information

Molecular Structure:
CAS No.:	67-96-9
Name:	Dihydrotachysterol

Formula:	C₂₈H₄₆O
Molecular Weight:	398.673
Synonyms:	9,10-Secoergosta-5,7,22-trien-3-ol,(3b,5E,7E,10a,22E)- (9CI);Tachysterol,dihydro- (7CI,8CI);Tachysterol2, dihydro- (6CI);24-Methyl-9,10-secocholesta-5,7,22-trien-3b-ol;9,10-Secoergosta-5,7,22-trien-3b-ol;A.T. 10;A.T. 10 (steroid);Anti-tetany substance 10;Antitanil;Calcamine;DHT2;Dichystrolum;Dihydral;
EINECS:	200-672-7
Density:	1.003 g/cm³
Melting Point:	116-120°C
Boiling Point:	499.5 °C at 760 mmHg
Flash Point:	217.6 °C
Hazard Symbols:
Risk Codes:	22
Safety:	36
PSA:	20.23000
LogP:	7.72090

Synthetic route

: 51744-66-2
3β-hydroxy-9,10-secoergosta-5(E),7(E),10(19),22(E)-tetraene

A: 65377-91-5
(3S,5E,7E,10R)-9,10-seco-ergosta-5,7,22t-trien-3-ol

B: 67-96-9
Dihydrotachysterol2

Conditions

Conditions	Yield
With bis(cyclopentadienyl)titanium dichloride; lithium aluminium tetrahydride In tetrahydrofuran for 2.5h;	A 6.5% B 86%
With bis(cyclopentadienyl)titanium dichloride In tetrahydrofuran; toluene for 1.5h; Ambient temperature;	A 38% B 57%

: 142980-94-7, 143060-77-9
dihydrotachysterol2 tert-butyldimethylsilyl ether

: 67-96-9
Dihydrotachysterol2

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 1h; Ambient temperature;	86%

: 50-14-6
Calciferol

: 67-96-9
Dihydrotachysterol2

Conditions

Conditions	Yield
With sodium; butan-1-ol
With pentan-1-ol; sodium
With sodium; glycerol; xylene
With sodium; ethylene glycol; xylene
Multi-step reaction with 2 steps 1: 58 percent / iodine / diethyl ether / 2.5 h 2: 86 percent / LiAlH4, Cp2TiCl2 / tetrahydrofuran / 2.5 h View Scheme

: 67-96-9, 807-27-2, 7665-90-9, 34611-22-8, 62777-58-6, 65377-86-8, 65377-91-5, 116559-85-4, 116559-86-5, 143060-73-5
(3aR)-3ar-Methyl-3c-((1R:4R)-1.4.5-trimethyl-hexen-(2t)-yl)-7-[2-((2S)-5t-hydroxy-2r-methyl-cyclohexyliden-(seqcis))-aethyliden-(seqtrans)]-(7atH)-hexahydro-indan

: 67-96-9
Dihydrotachysterol2

Conditions

Conditions	Yield
ueber mehrere Stufen;

: 115-61-7
tachysterol

: 67-96-9
Dihydrotachysterol2

Conditions

Conditions	Yield
With ammonia; lithium
With sodium; diethylamine
With sodium; N-methylaniline

: 115-61-7
tachysterol

A: 67-96-9
Dihydrotachysterol2

B: 104396-98-7
toxisterol2 R

Conditions

Conditions	Yield
With ethanol; sodium
With ethanol; sodium Isolierung als O-Allophanoyl-Derivat;

: 104396-98-7
toxisterol2 R

: 67-96-9
Dihydrotachysterol2

Conditions

Conditions	Yield
ueber mehrere Stufen;

: 56-23-5
tetrachloromethane

: 50-14-6
Calciferol

: 107-21-1
ethylene glycol

sodium: sodium

A: 67-96-9
Dihydrotachysterol2

B: 67-96-9, 807-27-2, 7665-90-9, 34611-22-8, 62777-58-6, 65377-86-8, 65377-91-5, 116559-85-4, 116559-86-5, 143060-73-5
(3aR)-3ar-Methyl-3c-((1R:4R)-1.4.5-trimethyl-hexen-(2t)-yl)-7-[2-((2S)-5t-hydroxy-2r-methyl-cyclohexyliden-(seqcis))-aethyliden-(seqtrans)]-(7atH)-hexahydro-indan

C: 104396-98-7
toxisterol2 R

...Expand

: 56-23-5
tetrachloromethane

: 50-14-6
Calciferol

: 56-81-5
glycerol

sodium: sodium

A: 67-96-9
Dihydrotachysterol2

B: 67-96-9, 807-27-2, 7665-90-9, 34611-22-8, 62777-58-6, 65377-86-8, 65377-91-5, 116559-85-4, 116559-86-5, 143060-73-5
(3aR)-3ar-Methyl-3c-((1R:4R)-1.4.5-trimethyl-hexen-(2t)-yl)-7-[2-((2S)-5t-hydroxy-2r-methyl-cyclohexyliden-(seqcis))-aethyliden-(seqtrans)]-(7atH)-hexahydro-indan

C: 104396-98-7
toxisterol2 R

...Expand

: 50-14-6
Calciferol

: 71-36-3
butan-1-ol

sodium: sodium

A: 67-96-9
Dihydrotachysterol2

B: 67-96-9, 807-27-2, 7665-90-9, 34611-22-8, 62777-58-6, 65377-86-8, 65377-91-5, 116559-85-4, 116559-86-5, 143060-73-5
(3aR)-3ar-Methyl-3c-((1R:4R)-1.4.5-trimethyl-hexen-(2t)-yl)-7-[2-((2S)-5t-hydroxy-2r-methyl-cyclohexyliden-(seqcis))-aethyliden-(seqtrans)]-(7atH)-hexahydro-indan

C: 104396-98-7
toxisterol2 R

...Expand

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Chemistry

Product Name: Dihydrotachysterol (CAS NO.67-96-9)

Molecular Formula: C₂₈H₄₆O
Molecular Weight: 398.66g/mol
Mol File: 67-96-9.mol
Einecs: 200-672-7
Boiling point: 499.5 °C at 760 mmHg
Storage Temperature: 2-8°C
Flash Point: 217.6 °C
Density: 1.003 g/cm³
Surface Tension: 43 dyne/cm
Enthalpy of Vaporization: 88.44 kJ/mol
Vapour Pressure: 4.52E-12 mmHg at 25°C
XLogP3-AA: 7.7
H-Bond Donor: 1
H-Bond Acceptor: 1
Structure Descriptors of Dihydrotachysterol (CAS NO.67-96-9):
IUPAC Name: (1S,2E,3S)-2-[(2E)-2-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methylcyclohexan-1-ol
Canonical SMILES: CC1CCCC(C1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O
Isomeric SMILES: C[C@H]\1CCC[C@@H](/C1=C/C=C/2\CCC[C@]3(C2CCC3[C@H](C)/C=C/[C@H](C)C(C)C)
C)O
InChI: InChI=1S/C28H46O/c1-19(2)20(3)12-13-22(5)25-16-17-26-23(10-8-18-28(25,26)6)14-15-24-21(4)9-7-11-27(24)29/h12-15,19-22,25-27,29H,7-11,16-18H2,1-6H3/b13-12+,23-14+,24-15+/t20-,21-,22+,25?,26?,27-,28+/m0/s1
InChIKey: DTSXXSAWQHPLEF-GFVAUXBKSA-NUHFFFAOYSA-N

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	104mg/kg (104mg/kg)		Drugs in Japan Vol. 6, Pg. 330, 1982.
mouse	LD50	oral	288mg/kg (288mg/kg)		Drugs in Japan Vol. 6, Pg. 330, 1982.

Safety Profile

Poison by ingestion and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Information of Dihydrotachysterol (CAS NO.67-96-9):
Hazard Codes: Xn
Risk Statements: 22
22: Harmful if swallowed
Safety Statements: 36
36: Wear suitable protective clothing

Specification

Dihydrotachysterol ,its CAS NO. is 67-96-9,the synonyms is 9,10-Secoergosta-5,7,22-trien-3beta-ol ; 9,10-Secoergosta-5,7,22-trien-3b-ol ; Dichystrolum ; Dihydrotachysterol ; Calcamine ; At-10 ; Antitanil ; 7,22-Trien-3-ol,(3-beta,5e,7e,10-alpha,22e)-10-secoergosta-5 .

67-96-9

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Chemistry

Toxicity Data With Reference

Safety Profile

Specification