IngredientID 100

1-alpha-terpinyl acetate

C12H20O2

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 100
Core Entity Id: 1008
Source Entity Count: 1
Preferred Name: 1-alpha-terpinyl acetate
Name En
Pubchem Id: 11469649
Smiles Canonical: CC1=CCC(CC1)C(C)(C)OC(=O)C
Molecular Formula: C12H20O2
Molecular Weight: 196.2900
Inchikey: IGODOXYLBBXFDW-LLVKDONJSA-N
Inchi: InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1
Isomeric Smiles: CC1=CC[C@@H](CC1)C(C)(C)OC(=O)C
Cas Id: 58206-95-4
Ob Score: 28.9728
Mol Logp: 3.0745
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 2
Drug Likeness: 0.5010
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

1-Alpha-Terpinyl Acetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2-[(1R)-4-Methyl-1-Cyclohex-3-Enyl]Propan-2-Yl Acetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1-Alpha-Terpinyl Acetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1-alpha-Terpinyl acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-alpha-terpinyl acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-alpha-terpinyl acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-[(1R)-4-Methyl-1-Cyclohex-3-Enyl]Propan-2-Yl Acetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2-[(1R)-4-methyl-1-cyclohex-3-enyl]propan-2-yl acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-[(1r)-4-methyl-1-cyclohex-3-enyl]propan-2-yl acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-[(1r)-4-methyl-1-cyclohex-3-enyl]propan-2-yl acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(R)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

(R)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(R)-alpha-Terpinyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-alpha-Terpinyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(S)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methyl acetate

Role

alias

Source

TCMBank

Preferred

Name

1S-Terpinyl Acetate

Role

alias

Source

HERB_v2

Preferred

Name

1S-Terpinyl Acetate

Role

alias

Source

itcmdb_public

Preferred

Name

2-[(1R)-4-methyl-1-cyclohex-3-enyl]propan-2-yl ethanoate

Role

alias

Source

TCMBank

Preferred

Name

2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

2-[(1S)-4-methyl-1-cyclohex-3-enyl]propan-2-yl acetate

Role

alias

Source

TCMBank

Preferred

Name

2-[(1S)-4-methyl-1-cyclohex-3-enyl]propan-2-yl ethanoate

Role

alias

Source

TCMBank

Preferred

Name

2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate, (1R)-

Role

alias

Source

HERB_v2

Preferred

Name

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate, (1R)-

Role

alias

Source

itcmdb_public

Preferred

Name

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate, (1S)-

Role

alias

Source

HERB_v2

Preferred

Name

3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate, (1S)-

Role

alias

Source

itcmdb_public

Preferred

Name

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-acetate, (1R)-

Role

alias

Source

HERB_v2

Preferred

Name

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-acetate, (1R)-

Role

alias

Source

itcmdb_public

Preferred

Name

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-acetate, (1S)-

Role

alias

Source

HERB_v2

Preferred

Name

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-acetate, (1S)-

Role

alias

Source

itcmdb_public

Preferred

Name

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, acetate, (1R)-

Role

alias

Source

TCMBank

Preferred

Name

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, acetate, (1S)-

Role

alias

Source

TCMBank

Preferred

Name

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, acetate, (S)-

Role

alias

Source

TCMBank

Preferred

Name

3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, acetate, (theta)-

Role

alias

Source

TCMBank

Preferred

Name

496J6JBI0K

Role

alias

Source

HERB_v2

Preferred

Name

496J6JBI0K

Role

alias

Source

itcmdb_public

Preferred

Name

58206-95-4

Role

alias

Source

HERB_v2

Preferred

Name

58206-95-4

Role

alias

Source

TCMBank

Preferred

Name

58206-95-4

Role

alias

Source

itcmdb_public

Preferred

Name

7785-54-8

Role

alias

Source

HERB_v2

Preferred

Name

7785-54-8

Role

alias

Source

TCMBank

Preferred

Name

7785-54-8

Role

alias

Source

itcmdb_public

Preferred

Name

Alpha Terinyl Acetate

Role

alias

Source

HERB_v2

Preferred

Name

Alpha Terinyl Acetate

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 232-082-0

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 232-082-0

Role

alias

Source

TCMBank

Preferred

Name

EINECS 232-082-0

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 261-165-4

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 261-165-4

Role

alias

Source

TCMBank

Preferred

Name

EINECS 261-165-4

Role

alias

Source

itcmdb_public

Preferred

Name

T3M2S9HES8

Role

alias

Source

HERB_v2

Preferred

Name

T3M2S9HES8

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-496J6JBI0K

Role

alias

Source

HERB_v2

Preferred

Name

UNII-496J6JBI0K

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-T3M2S9HES8

Role

alias

Source

HERB_v2

Preferred

Name

UNII-T3M2S9HES8

Role

alias

Source

itcmdb_public

Preferred

Name

[1-methyl-1-[(1R)-4-methyl-1-cyclohex-3-enyl]ethyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[1-methyl-1-[(1S)-4-methyl-1-cyclohex-3-enyl]ethyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [1-methyl-1-[(1R)-4-methyl-1-cyclohex-3-enyl]ethyl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [1-methyl-1-[(1S)-4-methyl-1-cyclohex-3-enyl]ethyl] ester

Role

alias

Source

TCMBank

Preferred

Name

alpha-Terpinyl acetate, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Terpinyl acetate, (-)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

2-[(1R)-4-Methyl-1-Cyclohex-3-Enyl]Propan-2-Yl Acetate(R)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methyl acetate(R)-alpha-Terpinyl acetate(S)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methyl acetate1S-Terpinyl Acetate2-[(1R)-4-methyl-1-cyclohex-3-enyl]propan-2-yl ethanoate2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate2-[(1S)-4-methyl-1-cyclohex-3-enyl]propan-2-yl acetate2-[(1S)-4-methyl-1-cyclohex-3-enyl]propan-2-yl ethanoate2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate, (1R)-3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate, (1S)-3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-acetate, (1R)-3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-acetate, (1S)-3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, acetate, (1R)-3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, acetate, (1S)-3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, acetate, (S)-3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, acetate, (theta)-496J6JBI0K58206-95-47785-54-8Alpha Terinyl AcetateEINECS 232-082-0EINECS 261-165-4T3M2S9HES8UNII-496J6JBI0KUNII-T3M2S9HES8[1-methyl-1-[(1R)-4-methyl-1-cyclohex-3-enyl]ethyl] acetate[1-methyl-1-[(1S)-4-methyl-1-cyclohex-3-enyl]ethyl] acetateacetic acid [1-methyl-1-[(1R)-4-methyl-1-cyclohex-3-enyl]ethyl] esteracetic acid [1-methyl-1-[(1S)-4-methyl-1-cyclohex-3-enyl]ethyl] esteralpha-Terpinyl acetate, (-)-

Cross References

Trusted external identifiers retained for this final record.

Cas

58206-95-480-26-2

Herb

HBIN002320HBIN003602

Npass

NPC178104NPC58518

Tcmid

33823

Tcmsp

MOL004788MOL008990

Sym Map

SMIT06643SMIT10188

Pub Chem

1146964993317

Tcmbank

TCMBANKIN001325TCMBANKIN004704

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m1/s1

Mol Wt

196.29

Cas Id

58206-95-4

Smiles

CC1=CCC(CC1)C(C)(C)OC(=O)C

Mol Log P

3.074500000000001

Version

v1,v2

In Ch Ikey

IGODOXYLBBXFDW-LLVKDONJSA-NIGODOXYLBBXFDW-NSHDSACASA-N

Ob Score

28.9727687528.97276928.97333.0476056833.04760633.048

Suppress

Num Hdonors

Drug Likeness

0.501

Num Hacceptors

Isomeric Smiles

CC1=CC[C@@H](CC1)C(C)(C)OC(=O)CCC1=CC[C@H](CC1)C(C)(C)OC(=O)C

Molecule Weight

196.32

Canonical Smiles

CC1=CCC(CC1)C(C)(C)OC(=O)C

Herb Alias Names

58206-95-42-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate496J6JBI0K3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-acetate, (1S)-UNII-496J6JBI0Kalpha-Terpinyl acetate, (-)-3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, acetate, (1S)-EINECS 261-165-41S-Terpinyl Acetate

Molecular Weight

196.29

Molecular Formula

C12H20O2

Molecular Formula

C12H20O2

Num Rotatable Bonds