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CAS 141-27-5 trans-Citral = trans-3,7-Dimethyl-octa-2,6-dien-1-al molecular structure lightbox
CAS RN: 141-27-5

trans-Citral = trans-3,7-Dimethyl-octa-2,6-dien-1-al

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 250mg In stock Shanghai Inquiry
Batchno.20250416 50mg In stock Shanghai, Guangdong, Chongqing, Hebei Inquiry
  • Product code: starshine_CAS141-27-5
  • Purity/Analytical Methods: >99.0%
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141-27-5 / (2E)-3,7-dimethylocta-2,6-dienal

Standard CAS: 141-27-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
141-27-5
Multi CAS
No
Molecular Formula
C10H16O
Molecular Weight
152.230000
Exact Mass
152.120115
SMILES
CC(=CCC/C(=C/C=O)/C)C
InChI
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
InChIKey
WTEVQBCEXWBHNA-JXMROGBWSA-N

Physical Properties

Melting Point
Melting point
Boiling Point
444 °F at 760 mmHg (Decomposes) (NTP, 1992) 229 °C 228.00 to 229.00 °C. @ 760.00 mm Hg 226-228 °C
Density
0.891 to 0.897 at 59 °F (NTP, 1992) 0.891-0.897 at 15 °C Density: 0.885 to 0.891 at 25 °C/25 °C 0.9 g/cm³ 0.885-0.891
Physical Description
Citral appears as a clear yellow colored liquid with a lemon-like odor. Less dense than water and insoluble in water. Toxic by ingestion. Used to make other chemicals. Liquid Pale yellow liquid with a strong odor of lemon; [Merck Index] Colorless liquid; PALE YELLOW LIQUID WITH CHARACTERISTIC ODOUR. Pale yellow oily liquid; strong lemon aroma
Appearance
Mobile pale yellow liquid
State
Liquid
Storage Conditions
Cool. Ventilation along the floor. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
48.49
TPSA
17.07

LogP / Solubility

WLOGP
2.88
MLOGP
2.53
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.52
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)
-1.61

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)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H315: Causes skin irritation [Warning Skin corrosion/irritation] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (> 99.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (17.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 P203, P210, P261, P264, P272, P280, P302+P352, P318, P321, P332+P317, P333+P317, P362+P364, P370+P378, P403, P405, and P501

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