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CAS 104-46-1 Anethole molecular structure lightbox
CAS RN: 104-46-1

Anethole

  • Product code: SSC-005729
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

104-46-1 / 1-methoxy-4-[(E)-prop-1-enyl]benzene

ANETHOLE | Anise camphor | Monasirup

Standard CAS: 104-46-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104-46-1
Multi CAS
Yes
Molecular Formula
C10H12O
Molecular Weight
148.200000
Exact Mass
148.088815
SMILES
C/C=C/C1=CC=C(C=C1)OC
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
InChIKey
RUVINXPYWBROJD-ONEGZZNKSA-N
Synonyms
ANETHOLE Anise camphor Monasirup Anethol 4-Propenylanisole

Physical Properties

Melting Point
70.4 °F (NTP, 1992) 21.3 °C Liquid Molar Volume = 0.1507 cu m/kmol; Heat of Fusion @ Melting Point = 1.60E+7 J/kmol
Boiling Point
454.1 °F at 760 mmHg (NTP, 1992) 234 °C
Density
0.9882 (NTP, 1992) - Less dense than water; will float 0.9878 @ 20 °C/4 °C 0.983-0.988
Physical Description
Anethole appears as white crystals or a liquid. Odor of anise oil and a sweet taste. (NTP, 1992) Liquid White solid with an odor of anise; Affected by light; [Hawley] Colorless liquid with a sweet odor of aniseed; [Merck Index] Colorless crystalline solid or liquid; mp = 20-23 deg C; Colourless to faintly yellow liquid with an aniseed-like odour
Appearance
White crystals
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly-closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
47.7
TPSA
9.23

LogP / Solubility

WLOGP
2.73
MLOGP
2.39
XLogP3
3.3
Consensus LogP
2.81
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (95.3%): May cause an allergic skin reaction [Warning Sensitization, Skin] H317 (93.8%): May cause an allergic skin reaction [Warning Sensitization, Skin] H412 (36.4%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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