3D Mol Similar

8,10-DODECADIEN-1-OL

Iupac Name：(8E,10E)-dodeca-8,10-dien-1-ol

CAS No.: 33956-49-9

Molecular Weight：182.30248

Modify Date.: 2022-11-22 20:57

Request For Quotation

1. Names and Identifiers

1.1 Name: 8,10-DODECADIEN-1-OL
1.2 Synonyms: (8E,10E)-8,10-Dodecadien-1-ol (8E,10E)-Dodecadien-1-ol (E,E)-8,10-Dodecadien-1-ol (E,E)-8,10-Dodecadien-l-ol (E,E)-8,10-Dodecadienol 8,10-Dodecadien-1-ol, (8E,10E)- 8,10-Dodecadien-1-ol, (E,E)- 8-trans,10-trans-Dodecadien-1-ol codlelure CODLEMONE codlingmothpheromone CP-MK E,E-8,10-DODECADIEN-1-OL ent34872 Feroflon SR 2 Feroflor SR 2 pheroconcm trans-8,trans-10-dodecadien-1-ol trans-trans-8,10-Dodecadien-1-ol

1.3 CAS No.: 33956-49-9

1.4 CID: 1787910

1.5 EINECS(EC#): 251-761-2

1.6 Molecular Formula: C12H22O (isomer)

1.7 Inchi: InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+

1.8 InChkey: CSWBSLXBXRFNST-MQQKCMAXSA-N

1.9 Canonical Smiles: CC=CC=CCCCCCCCO

1.10 Isomers Smiles: C/C=C/C=C/CCCCCCCO

2. Properties

2.1 Density: 0.862

2.1 Melting point: 30-32 °C

2.1 Boiling point: 270.7°Cat760mmHg

2.1 Refractive index: 1.473

2.1 Flash Point: 100.9°C

2.1 Precise Quality: 182.16700

2.1 PSA: 20.23000

2.1 logP: 3.45160

2.1 Solubility: 几乎不溶 (0.046 g/L) (25 oC),

2.2 Storage: 2-8°C

2.3 pKa: 15.19±0.10(Predicted)

2.4 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

3.1 Hazard Declaration: H315-H334-H400

3.1 RIDADR: UN 3082 9 / PGIII

3.1 Caution Statement: P261-P273-P342 + P311

3.1 WGK Germany: 3

3.1 RTECS: JR1775000

3.1 Report: Reported in EPA TSCA Inventory.

3.2 Safety

Moderately toxic by ingestion. When Codlelure (CAS NO.33956-49-9) is heated to decomposition it emits acrid smoke and irritating vapors.

Hazard Codes Irritant Xi
Risk Statements 36/37/38
R36/37/38: Codlelure (CAS NO.33956-49-9) is irritating to eyes, respiratory system and skin.
Safety Statements 26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RTECS JR1775000

3.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	> 3200mg/kg (3200mg/kg)		Special Publication of the Entomological Society of America. Vol. 78-1, Pg. 49, 1978

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H317 May cause an allergic skin reaction H400 Very toxic to aquatic life H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P273 Avoid release to the environment.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Other Information

6.0 Mesh Entry Terms: 8,10-dodecadien-1-ol

6.1 Manufacturing Info: 8,10-Dodecadien-1-ol, (8E,10E)-: ACTIVE

6.2 Use Classification: Agrochemicals -> Attractants|Fatty Acyls [FA] -> Fatty alcohols [FA05]|Insecticides

7. Computational chemical data

Molecular Weight: 182.30248g/mol
Molecular Formula: C₁₂H₂₂O
Compound Is Canonicalized: True
XLogP3-AA: 3.9
Exact Mass: 182.167065321
Monoisotopic Mass: 182.167065321
Complexity: 136
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 2
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgIEAIAAQAAQAAEgAAIgAOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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