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CAS 18127-01-0 BOURGEONAL molecular structure lightbox
CAS RN: 18127-01-0

BOURGEONAL

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260310 100g In stock Shanghai Inquiry
Batchno.20251127 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250205 250mg In stock Chengdu Inquiry
Batchno.20250903 25g In stock Shanghai Inquiry
Batchno.20251007 5g In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS18127-01-0
  • Purity/Analytical Methods: >99.0%
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18127-01-0 / 3-(4-tert-butylphenyl)propanal

Standard CAS: 18127-01-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
18127-01-0
Multi CAS
No
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
SMILES
CC(C)(C)C1=CC=C(C=C1)CCC=O
InChI
InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
InChIKey
FZJUFJKVIYFBSY-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
59.53
TPSA
17.07

LogP / Solubility

WLOGP
3.12
MLOGP
2.74
XLogP3
3.3
Consensus LogP
3.05
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger Warning
GHS Hazard Statements
H301 (19.2%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (79.8%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (99.8%): May cause an allergic skin reaction [Warning Sensitization, Skin] H361 (91.6%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (79.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 P203, P280, P318, P405, and P501 P210, P273, P280, P370+P378, P391, P403, and P501

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