IngredientID 11170

Apple oil

C10H20O2

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Herb: 12Ingredient: 1Target: 5Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11170
Core Entity Id: 15581
Source Entity Count: 1
Preferred Name: Apple oil
Name En
Pubchem Id: 12613
Smiles Canonical: CC(C)CCOC(=O)CC(C)C
Molecular Formula: C10H20O2
Molecular Weight: 172.2680
Inchikey: XINCECQTMHSORG-UHFFFAOYSA-N
Inchi: InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
Isomeric Smiles: CC(C)CCOC(=O)CC(C)C
Cas Id: 659-70-1
Ob Score: 22.2580
Mol Logp: 2.6218
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 5
Drug Likeness: 0.5960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Apple Oil

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Apple oil

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Apple oil

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Apple oil

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-Methylbutyl 3-methylbutanoate

Role

alias

Source

TCMBank

Preferred

Name

3-Methylbutyl 3-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

3-Methylbutyl 3-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

3-Methylbutyl 3-methylbutyrate

Role

alias

Source

TCMBank

Preferred

Name

3-Methylbutyl isovalerate

Role

alias

Source

TCMBank

Preferred

Name

3-methylbutanoic acid isopentyl ester

Role

alias

Source

TCMBank

Preferred

Name

3-methylbutyric acid isoamyl ester

Role

alias

Source

TCMBank

Preferred

Name

4-02-00-00899 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

659-70-1

Role

alias

Source

itcmdb_public

Preferred

Name

659-70-1

Role

alias

Source

HERB_v2

Preferred

Name

659-70-1

Role

alias

Source

TCMBank

Preferred

Name

AI3-06045

Role

alias

Source

TCMBank

Preferred

Name

Apple essence

Role

alias

Source

itcmdb_public

Preferred

Name

Apple essence

Role

alias

Source

TCMBank

Preferred

Name

Apple essence

Role

alias

Source

HERB_v2

Preferred

Name

BRN 1753884

Role

alias

Source

TCMBank

Preferred

Name

Butanoic acid, 3-methyl-, 3-methylbutyl ester

Role

alias

Source

TCMBank

Preferred

Name

C12289

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 1348

Role

alias

Source

TCMBank

Preferred

Name

EINECS 211-536-1

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 2085

Role

alias

Source

TCMBank

Preferred

Name

ISOAMYL ISOVALERATE

Role

alias

Source

HERB_v2

Preferred

Name

ISOAMYL ISOVALERATE

Role

alias

Source

itcmdb_public

Preferred

Name

Isoamyl 3-methylbutanoate

Role

alias

Source

TCMBank

Preferred

Name

Isoamyl 3-methylbutyrate

Role

alias

Source

TCMBank

Preferred

Name

Isoamyl isopentanoate

Role

alias

Source

TCMBank

Preferred

Name

Isoamyl isovalerate

Role

alias

Source

TCMBank

Preferred

Name

Isoamyl isovalerate (natural)

Role

alias

Source

TCMBank

Preferred

Name

Isoamyl isovalerianate

Role

alias

Source

TCMBank

Preferred

Name

Isoamyl valerianate

Role

alias

Source

HERB_v2

Preferred

Name

Isoamyl valerianate

Role

alias

Source

TCMBank

Preferred

Name

Isoamyl valerianate

Role

alias

Source

itcmdb_public

Preferred

Name

Isopentyl 3-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

Isopentyl 3-methylbutanoate

Role

alias

Source

TCMBank

Preferred

Name

Isopentyl 3-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Isopentyl 3-methylbutyrate

Role

alias

Source

TCMBank

Preferred

Name

Isopentyl alcohol, isovalerate

Role

alias

Source

TCMBank

Preferred

Name

Isopentyl isopentanoate

Role

alias

Source

HERB_v2

Preferred

Name

Isopentyl isopentanoate

Role

alias

Source

TCMBank

Preferred

Name

Isopentyl isopentanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Isopentyl isovalerate

Role

alias

Source

HERB_v2

Preferred

Name

Isopentyl isovalerate

Role

alias

Source

TCMBank

Preferred

Name

Isopentyl isovalerate

Role

alias

Source

itcmdb_public

Preferred

Name

Isovaleric acid, isopentyl ester

Role

alias

Source

TCMBank

Preferred

Name

LS-2395

Role

alias

Source

TCMBank

Preferred

Name

NSC6565

Role

alias

Source

TCMBank

Preferred

Name

Solusterol

Role

alias

Source

HERB_v2

Preferred

Name

Solusterol

Role

alias

Source

TCMBank

Preferred

Name

Solusterol

Role

alias

Source

itcmdb_public

Preferred

Name

W208507_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

W208515_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

WLN: 1Y1&2OV1Y1&1

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3-Methylbutyl 3-methylbutanoate3-Methylbutyl 3-methylbutyrate3-Methylbutyl isovalerate3-methylbutanoic acid isopentyl ester3-methylbutyric acid isoamyl ester4-02-00-00899 (Beilstein Handbook Reference)659-70-1AI3-06045Apple essenceBRN 1753884Butanoic acid, 3-methyl-, 3-methylbutyl esterC12289CCRIS 1348EINECS 211-536-1FEMA No. 2085ISOAMYL ISOVALERATEIsoamyl 3-methylbutanoateIsoamyl 3-methylbutyrateIsoamyl isopentanoateIsoamyl isovalerate (natural)Isoamyl isovalerianateIsoamyl valerianateIsopentyl 3-methylbutanoateIsopentyl 3-methylbutyrateIsopentyl alcohol, isovalerateIsopentyl isopentanoateIsopentyl isovalerateIsovaleric acid, isopentyl esterLS-2395NSC6565SolusterolW208507_ALDRICHW208515_ALDRICHWLN: 1Y1&2OV1Y1&1

Cross References

Trusted external identifiers retained for this final record.

Cas

659-70-1

Herb

HBIN008920HBIN016527

Npass

NPC168714

Tcmid

39800

Tcmsp

MOL010259

Sym Map

SMIT11319

Tcm Id

8035

Pub Chem

12613

Tcmbank

TCMBANKIN059267

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

Mol Wt

172.268

Cas Id

659-70-1

Smiles

CC(C)CCOC(=O)CC(C)C

Mol Log P

2.621800000000001

Version

v1,v2

In Ch Ikey

XINCECQTMHSORG-UHFFFAOYSA-N

Ob Score

22.25822.2581979322.258198

Suppress

Num Hdonors

Drug Likeness

0.596

Num Hacceptors

Isomeric Smiles

CC(C)CCOC(=O)CC(C)C

Molecule Weight

172.3

Canonical Smiles

CC(C)CCOC(=O)CC(C)C

Herb Alias Names

ISOAMYL ISOVALERATE659-70-1Isopentyl 3-methylbutanoate3-Methylbutyl 3-methylbutanoateIsopentyl isopentanoateSolusteroliso-Amyl isovalerateIsopentyl isovalerateIsoamyl valerianateApple essence

Molecular Weight

172.26 g/mol

Molecular Formula

C10H20O2

Molecular Formula

C10H20O2

Num Rotatable Bonds