Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate

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CAS
94135-46-3
Size
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Purity
96%
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Catalog Number

ACM94135463

Product Name

Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate

Structure

Structure

CAS

94135-46-3

Category

Heterocyclic Organic Compound

Synonyms

EINECS 302-915-3, CID6366459, Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate, 94135-46-3

IUPAC Name

butyl (E)-3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-enoate

Molecular Weight

322.482160 [g/mol]

Molecular Formula

C₂₀H₃₄O₃

Canonical SMILES

CCCCOC(=O)CC(C)(C(=CC1C(=CCCC1(C)C)C)C)O

InChI Key

ICPXGSJJLTZHKN-DTQAZKPQSA-N

Boiling Point

413.8ºC at 760mmHg

Flash Point

155.8ºC

Density

0.992g/cm³

EC Number

302-915-3

Exact Mass

322.25100

H-Bond Acceptor

3

H-Bond Donor

1

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate?

The molecular formula is C20H34O3.

What are the synonyms for Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate?

The synonyms are EINECS 302-915-3 and 94135-46-3.

What is the molecular weight of Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate?

The molecular weight is 322.5 g/mol.

What is the IUPAC name for Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate?

The IUPAC name is butyl (E)-3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-enoate.

What is the InChI of Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate?

The InChI is InChI=1S/C20H34O3/c1-7-8-12-23-18(21)14-20(6,22)16(3)13-17-15(2)10-9-11-19(17,4)5/h10,13,17,22H,7-9,11-12,14H2,1-6H3/b16-13+.

What is the InChIKey of Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate?

The InChIKey is ICPXGSJJLTZHKN-DTQAZKPQSA-N.

What is the canonical SMILES of Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate?

The canonical SMILES is CCCCOC(=O)CC(C)(C(=CC1C(=CCCC1(C)C)C)C)O.

How many hydrogen bond donor counts does Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate have?

It has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate have?

It has 3 hydrogen bond acceptor counts.

How many rotatable bond counts does Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate have?

It has 8 rotatable bond counts.

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