1'-acetoxyestragole

Modify Date: 2025-09-12 10:41:12

1'-acetoxyestragole Structure
1'-acetoxyestragole structure
 Common Name 1'-acetoxyestragole
CAS Number 61691-82-5 Molecular Weight 206.23800
Density 1.057g/cm3 Boiling Point 289.8ºC at 760 mmHg
Molecular Formula C12H14O3 Melting Point N/A
MSDS N/A Flash Point 117.1ºC

 Names

Name 1-(4-methoxyphenyl)prop-2-enyl acetate
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.057g/cm3
Boiling Point 289.8ºC at 760 mmHg
Molecular Formula C12H14O3
Molecular Weight 206.23800
Flash Point 117.1ºC
Exact Mass 206.09400
PSA 35.53000
LogP 2.48540
Index of Refraction 1.505
InChIKey VGSCGPYUCPWRQY-UHFFFAOYSA-N
SMILES C=CC(OC(C)=O)c1ccc(OC)cc1

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DO9205000
CHEMICAL NAME :
Benzyl alcohol, p-methoxy-alpha-vinyl-, acetate (ester)
CAS REGISTRY NUMBER :
61691-82-5
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C12-H14-O3
MOLECULAR WEIGHT :
206.26
WISWESSER LINE NOTATION :
1VOY1U1&R DO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
20626 ug/kg
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors

MUTATION DATA

TYPE OF TEST :
DNA inhibition
TEST SYSTEM :
Human Cells - not otherwise specified
DOSE/DURATION :
300 umol/L
REFERENCE :
CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1980- Volume(issue)/page/year: 3,929,1982

 Safety Information

HS Code 2915390090

 Synthetic Route

1'-hydroxyestragole structure

1'-hydroxyestragole

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Ethanoic anhydride structure

Ethanoic anhydride

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~81%

1'-acetoxyestragole Structure

1'-acetoxyestragole

CAS#:61691-82-5

Literature: Marques, Francisco A.; Oliveira, Marcos A.; Frensch, Gustavo; Sales Maia, Beatriz Helena L. N.; Barison, Andersson; Lenz, Cesar A.; Guerrero Jr., Palimecio G. Letters in Organic Chemistry, 2011 , vol. 8, # 10 p. 696 - 700
4-Methoxybenzaldehyde structure

4-Methoxybenzal...

CAS#:123-11-5

~%

1'-acetoxyestragole Structure

1'-acetoxyestragole

CAS#:61691-82-5

Literature: Shekhar, Shashank; Trantow, Brian; Leitner, Andreas; Hartwig, John F. Journal of the American Chemical Society, 2006 , vol. 128, # 36 p. 11770 - 11771
Vinylmagnesium bromide structure

Vinylmagnesium ...

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4-Methoxybenzaldehyde structure

4-Methoxybenzal...

CAS#:123-11-5

Acetyl chloride structure

Acetyl chloride

CAS#:75-36-5

~76%

1'-acetoxyestragole Structure

1'-acetoxyestragole

CAS#:61691-82-5

Literature: Fleming; Renault; Grundy; Pincock Canadian Journal of Chemistry, 2006 , vol. 84, # 9 p. 1146 - 1154
(E)-3-(4-Methoxyphenyl)acrylic acid structure

(E)-3-(4-Methox...

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~%

1'-acetoxyestragole Structure

1'-acetoxyestragole

CAS#:61691-82-5

Literature: Fleming; Renault; Grundy; Pincock Canadian Journal of Chemistry, 2006 , vol. 84, # 9 p. 1146 - 1154
Ethyl 4-methoxycinnamate structure

Ethyl 4-methoxy...

CAS#:24393-56-4

~%

1'-acetoxyestragole Structure

1'-acetoxyestragole

CAS#:61691-82-5

Literature: Fleming; Renault; Grundy; Pincock Canadian Journal of Chemistry, 2006 , vol. 84, # 9 p. 1146 - 1154
acetic acid (E)-3-(4-methoxy-phenyl)-allyl ester structure

acetic acid (E)...

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~%

3-(4-methoxyphenyl)prop-1-en-1-yl acetate structure

3-(4-methoxyphe...

CAS#:91496-96-7

1'-acetoxyestragole Structure

1'-acetoxyestragole

CAS#:61691-82-5

Literature: Fleming; Renault; Grundy; Pincock Canadian Journal of Chemistry, 2006 , vol. 84, # 9 p. 1146 - 1154
4-Methoxycinnamyl alcohol structure

4-Methoxycinnam...

CAS#:53484-50-7

~%

1'-acetoxyestragole Structure

1'-acetoxyestragole

CAS#:61691-82-5

Literature: Fleming; Renault; Grundy; Pincock Canadian Journal of Chemistry, 2006 , vol. 84, # 9 p. 1146 - 1154
4-Chlorobenzaldehyde structure

4-Chlorobenzaldehyde

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~%

1'-acetoxyestragole Structure

1'-acetoxyestragole

CAS#:61691-82-5

Literature: Hamilton, David S.; Nicewicz, David A. Journal of the American Chemical Society, 2012 , vol. 134, # 45 p. 18577 - 18580

 Customs

HS Code 2915390090
Summary 2915390090. esters of acetic acid. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:5.5%. General tariff:30.0%

 Synonyms

1'-Acetoxyestragole
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